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CAS No. : | 3463-30-7 | MDL No. : | MFCD00187828 |
Formula : | C9H7N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PNWPAZGIVRZAER-UHFFFAOYSA-N |
M.W : | 189.17 | Pubchem ID : | 605059 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.39 |
TPSA : | 63.64 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.86 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 2.25 |
Log Po/w (WLOGP) : | 1.78 |
Log Po/w (MLOGP) : | 0.64 |
Log Po/w (SILICOS-IT) : | -0.7 |
Consensus Log Po/w : | 1.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.88 |
Solubility : | 0.249 mg/ml ; 0.00132 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.22 |
Solubility : | 0.113 mg/ml ; 0.000599 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.31 |
Solubility : | 0.927 mg/ml ; 0.0049 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With hydrazine hydrate In ethanol at 70℃; for 4 h; | General procedure: In a typical reaction, 5.0 mg of Pd-gCN (5.0 wtpercent of Pd) catalyst was added to the solution of 1.0 mM of nitroarene in ethanol (2 mL)and 2 mM (1.2 equiv. 0.07 mL) of 60percent of hydrazine hydrate. The mixture was placed into a 10 mL round-bottom flask at the reflux temperature (70° C) for the 4 h and then allowed to cool at room temperature. The resultant material was filtered and the filtrate was subjected to column chromatography over silica gel to obtain the corresponding products. For di-nitroarenes substrates 4.0 mM(2.4 equiv. 0.14 mL) of 60percent of hydrazine hydrate solution was used. |
83% | With tin(II) chloride hydrate In ethanol for 2 h; Reflux | Synthesis of 1-(4-aminophenyl)-1H-pyrazole b Compound a (5 mmol) was dissolved in ethanol (15 mL), then stannous chloride hydrate (10 eq.) was added, refluxed for 2 hrs, and cooled. The pH of the solution was adjusted to weakly basic with saturated sodium bicarbonate solution, and then was extracted with ethyl acetate, dried over anhydrous sodium sulfate, filtered and concentrated to give compound b (0.66 g) in 83percent yield. Exact Mass (cal.): 159.0796; MS (ESI) m/e(M+1)+: 160.0879. |
80% | With ammonium chloride; zinc In ethanol; water for 0.5 h; Reflux | Compound 11-b (1.0 g, 5.29 mmol) and ammonium chloride (0.7 g, 13.23 mmol) were dissolved in 50percent ethanol-water (20 mL). Zn-powder (0.9 g, 13.23 mmol) was then added. The mixture was refluxed for 30 minutes. After cooled to room temperature, the mixture was filtrated, and the filter cake was washed with ethanol (10 mL). The combined filtrate were concentrated under reduced pressure, and the residue was diluted with water (50 mL) and extracted with ethyl acetate (50 mL×3). The organic layer was dried over anhydrous sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure to give yellow solid 11-a (670 mg, yield: 80percent), which was used directly for the next step without purification. LC-MS (ESI): m/z=160 [M+H]+. |
79.98% | With palladium 10% on activated carbon; hydrazine hydrate In ethanol for 0.5 h; Reflux | To the reaction flask was added successively 1-(4-nitrophenyl)-1H-pyrazole (40.00 g, 211.45 mmol), ethanol (400 ml), 85percent hydrazine hydrate (37.36 g, 634.34 mmol) and 10percent palladium on carbon catalyst (3.38 g, 3.17 mmol) and the reaction was heated to reflux. After the reaction was refluxed for 0.5 hours, the reaction solution was cooled to room temperature, filtered to remove the palladium on carbon catalyst, concentrated under reduced pressure, to the residue was added water (300 ml), and extracted with ethyl acetate (3 × 500 ml), the organic layer was washed with saturated under brine (200 ml), dried over anhydrous magnesium sulfate, and concentrated under reduced pressure, and the residue was purified by column chromatography (as eluent PE: EA = 1: 1 (v / v)), light yellow solid 26.92 g, yield 79.98percent. |
1.5 g | With palladium on activated charcoal; hydrogen In methanol at 20℃; for 16 h; | 2 (2.0 g, 10.15 mmol), MeOH (40 mL). Pd/C (1.0 g). RT, hydrogen balloon pressure, 16h. Purification afforded 1.5 g of 3.of |
1.7 g | With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; for 16 h; | [00264] To a stirred solution of compound 2 (2.4 g, 12.7 mmol) in EtOH (20 mL) at RT, was added 10percent Pd/C (50percent wet, 500 mg). The reaction mixture was stirred at RT under hydrogen (1 atmosphere pressure) for 16 h. The mixture was filtered through a pad of celite and the celite bed was washed with methanol (30 mL). The filtrate was concentrated under reduced pressure to afford compound 3 (1.7 g, 79percent over two steps) as colorless oil, which did not require further purification. H MR (400 MHz, DMSO-i: δ 8.18 (d, J = 2.0 Hz, 1H), 7.60 (d, J= 1.4 Hz, 1H), 7.42 (d, J = 8.8 Hz, 2H), 6.63 (d, J= 8.8 Hz, 2H), 6.42 (t, J= 1.9 Hz, 1H), 5.19 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With hydrazine hydrate; In ethanol; at 70℃; for 4h; | General procedure: In a typical reaction, 5.0 mg of Pd-gCN (5.0 wtpercent of Pd) catalyst was added to the solution of 1.0 mM of nitroarene in ethanol (2 mL)and 2 mM (1.2 equiv. 0.07 mL) of 60percent of hydrazine hydrate. The mixture was placed into a 10 mL round-bottom flask at the reflux temperature (70° C) for the 4 h and then allowed to cool at room temperature. The resultant material was filtered and the filtrate was subjected to column chromatography over silica gel to obtain the corresponding products. For di-nitroarenes substrates 4.0 mM(2.4 equiv. 0.14 mL) of 60percent of hydrazine hydrate solution was used. |
83% | With tin(II) chloride hydrate; In ethanol; for 2h;Reflux; | Synthesis of 1-(4-aminophenyl)-1H-pyrazole b Compound a (5 mmol) was dissolved in ethanol (15 mL), then stannous chloride hydrate (10 eq.) was added, refluxed for 2 hrs, and cooled. The pH of the solution was adjusted to weakly basic with saturated sodium bicarbonate solution, and then was extracted with ethyl acetate, dried over anhydrous sodium sulfate, filtered and concentrated to give compound b (0.66 g) in 83percent yield. Exact Mass (cal.): 159.0796; MS (ESI) m/e(M+1)+: 160.0879. |
80% | With ammonium chloride; zinc; In ethanol; water; for 0.5h;Reflux; | Compound 11-b (1.0 g, 5.29 mmol) and ammonium chloride (0.7 g, 13.23 mmol) were dissolved in 50percent ethanol-water (20 mL). Zn-powder (0.9 g, 13.23 mmol) was then added. The mixture was refluxed for 30 minutes. After cooled to room temperature, the mixture was filtrated, and the filter cake was washed with ethanol (10 mL). The combined filtrate were concentrated under reduced pressure, and the residue was diluted with water (50 mL) and extracted with ethyl acetate (50 mL×3). The organic layer was dried over anhydrous sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure to give yellow solid 11-a (670 mg, yield: 80percent), which was used directly for the next step without purification. LC-MS (ESI): m/z=160 [M+H]+. |
79.98% | With palladium 10% on activated carbon; hydrazine hydrate; In ethanol; for 0.5h;Reflux; | To the reaction flask was added successively <strong>[3463-30-7]1-(4-nitrophenyl)-1H-pyrazole</strong> (40.00 g, 211.45 mmol), ethanol (400 ml), 85percent hydrazine hydrate (37.36 g, 634.34 mmol) and 10percent palladium on carbon catalyst (3.38 g, 3.17 mmol) and the reaction was heated to reflux. After the reaction was refluxed for 0.5 hours, the reaction solution was cooled to room temperature, filtered to remove the palladium on carbon catalyst, concentrated under reduced pressure, to the residue was added water (300 ml), and extracted with ethyl acetate (3 × 500 ml), the organic layer was washed with saturated under brine (200 ml), dried over anhydrous magnesium sulfate, and concentrated under reduced pressure, and the residue was purified by column chromatography (as eluent PE: EA = 1: 1 (v / v)), light yellow solid 26.92 g, yield 79.98percent. |
With hydrogen;5% palladium over charcoal; In ethanol; at 20℃; for 24h; | Reference Example 13 4-(Pyrazol-1-yl)phenylamine Under hydrogen atmosphere, an ethanol solution (80 ml) of <strong>[3463-30-7]1-(4-nitrophenyl)pyrazole</strong> (2.91 g) and 5percent palladium-carbon (1.4 g) was stirred at room temperature for 24 hours. After filtration of the catalyst, the filtrate was concentrated under reduced pressure and then purified by flash silica gel column chromatography (hexane:ethyl acetate = 1:1) to obtain the title compound (2.45 g) as a colorless oil. 1H-NMR (400 MHz, CDCl3) delta: 3.73 (2H, br s), 6.41 (1H, br s), 6.75 (2H, d, J=8.5 Hz), 7.44 (2H, d, J=8.5 Hz), 7.67 (1H, s), 7.78 (1H, s). | |
1.5 g | With palladium on activated charcoal; hydrogen; In methanol; at 20℃; for 16h; | 2 (2.0 g, 10.15 mmol), MeOH (40 mL). Pd/C (1.0 g). RT, hydrogen balloon pressure, 16h. Purification afforded 1.5 g of 3.of |
With tin(II) chloride dihdyrate; In ethanol; for 2h;Reflux; | SnCl2·2H2O (13.1g, 50mmol) was added to a solution of 4-(3-nitrophenyl)-lH-pyrazole (0.95g, 5mmol) in EtOH (50mL). The reaction mixture was refluxed for 2h and then cooled to room temperature. The reaction mixture was neutralized with 1N NaOH to pH=8 and extracted with EtOAc. The combined organic layers were washed with brine, dried over anhydrous Na2SO4, and concentrated to afford the crude product 32 (0.66g, 83percent yield). 1H NMR (400MHz, DMSO-d6) delta 8.18 (s, 1H), 7.64 (s, 1H), 7.48 (s, 2H), 6.71 (s, 2H), 6.43 (s, 1H), 5.25 (s, 2H). 13C NMR (100MHz, DMSO-d6) delta 147.87, 140.01, 130.43, 127.32, 120.60, 114.57, 107.16. LC/MS (ESI, m/z) [M+H]+: 160.09. | |
1.7 g | With palladium 10% on activated carbon; hydrogen; In ethanol; at 20℃; under 760.051 Torr; for 16h; | [00264] To a stirred solution of compound 2 (2.4 g, 12.7 mmol) in EtOH (20 mL) at RT, was added 10percent Pd/C (50percent wet, 500 mg). The reaction mixture was stirred at RT under hydrogen (1 atmosphere pressure) for 16 h. The mixture was filtered through a pad of celite and the celite bed was washed with methanol (30 mL). The filtrate was concentrated under reduced pressure to afford compound 3 (1.7 g, 79percent over two steps) as colorless oil, which did not require further purification. H MR (400 MHz, DMSO-i: delta 8.18 (d, J = 2.0 Hz, 1H), 7.60 (d, J= 1.4 Hz, 1H), 7.42 (d, J = 8.8 Hz, 2H), 6.63 (d, J= 8.8 Hz, 2H), 6.42 (t, J= 1.9 Hz, 1H), 5.19 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | At 0 C., to a solution of pyrazole (2.7 g, 39.01 mmol) in DMF (50 mL) was added sodium hydride (1.6 g, 39.01 mmol), the mixture was stirred for 30 minutes. Then 1-flouro-4-nitrobenzene (5.0 g, 35.46 mmol) was added, and the resultant mixture was stirred for further 2 hours. Water (250 mL) was added slowly to the mixture, and there was solid precipitated. After filtration, the filter cake was washed with water (50 mL×3), and the solid was dried in vacuum for 8 hours to give yellow solid 11-b (6 g, yield: 90%), which was used for the next step without further purification. | |
90% | With potassium carbonate; In N,N-dimethyl-formamide; for 10h;Reflux; | Example 1 Synthesis of the Inventive Compounds Synthesis of 1-(4-nitrophenyl)-1H-pyrazole a p-Fluoronitrobenzene (10 mmol) and pyrazole (1.2 eq.) were dissolved in N,N-dimethylformamide (20 mL), and then potassium carbonate (1.5 eq.) was added. The resultant was refluxed for 10 hrs. After completion of the reaction, most of the solvent was removed. The resultant was added into water and extracted with ethyl acetate, dried over anhydrous sodium sulphate, filtered and concentrated. After column chromatography, compound a (1.7 g) was obtained in a yield of 90%. Exact Mass (cal.): 189.0538; MS (ESI) m/e(M+1)+: 190.0620. |
90% | With potassium carbonate; In N,N-dimethyl-formamide; | A mixture of pyrazole (12mmol, 0.82g), 4-fluoro-1-nitrobenzene (10mmol, 1.41g), potassium carbonate (15mmol, 2.07g) in N,N-dimethylformamide (20mL) was heated at 110C for 10h and then cooled to room temperature. The reaction mixture was poured into water (100ml) and filtered. The filter cake was washed with water to give 1-(4-nitrophenyl)-1H-pyrazole (31) (1.70g, 90% yield) as pale yellow crystals. 1H NMR (400MHz, DMSO-d6) delta 8.71 (s, 1H), 8.34 (d, J=6.0Hz, 2H), 8.12 (s, 2H), 7.88 (s, 1H), 6.65 (s, 1H). 13C NMR (100MHz, DMSO-d6) delta 145.21, 144.54, 143.26, 129.31, 125.85, 118.91, 109.84. LC/MS (ESI, m/z) [M+H]+: 190.06. |
85.63% | With potassium carbonate; In N,N-dimethyl-formamide; for 3h;Reflux; | To the reaction flask were sequentially added pyrazole (18.58 g, 272.85 mmol), potassium carbonate (37.71 g, 272.85 mmol) and N, N- dimethylformamide (150 ml) and the reaction was heated to reflux after Join for fluoronitrobenzene (35.00 g, 248.05 mmol). After the reaction was refluxed for 3 hours, the reaction solution was poured into ice water (1000 ml), a large number of solid precipitated solid was collected by filtration, and dried to give a pale yellow solid 40.18 g, yield 85.63%. |
2.1 g | With potassium carbonate; In dimethyl sulfoxide; at 20 - 80℃; for 16h; | Preparation of 2:1(200mg, 1.41 mmol), DMSO (3 mL), pyrazole (1.1 eq), K2C03 (3.0 eq), at RT for 10mm; resulting reaction mixture was gradually warmed to 80C for 10 mm and stirred for16 h. Work up and column purification afforded 150 mg of 2. Repeat preparation with 1(3.0 g, 21.5 mmol), DMSO (30 mL), pyrazole (1.1 eq), K2C03 (3.0 eq), at RI for 10mm; resulting reaction mixture was gradually warmed to 80C for 10 mm and stirred for 16 h. Purification afforded 2.1 g of 2. |
With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 120℃; for 8h;Inert atmosphere; Sealed tube; | [00263] To a stirred solution of 1 -fluoro-4-nitrobenzene 1 (2 g, 14.18 mmol) in DMF (20 mL) at 0 C under an inert atmosphere, were added K2C03 (5.87 g, 42.55 mmol) and IH-pyrazole (1.96 g, 28.37 mmol). The reaction mixture was sealed and heated at 120 C for 8 h. The mixture was poured into ice-cold water (30 mL), and the obtained precipitated solid was collected via filtration and dried under vacuum to afford compound 2 (2.4 g) as yellow solid, which was not purified further. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With copper(I) oxide; caesium carbonate; N-phenyl-2-pyridincarboxamide-1-oxide; In acetonitrile; for 20h;Reflux; Inert atmosphere; | General procedure: In 50 mL round bottom flask, aryl halide (1.0 mmol), pyrazole (1.2 mmol), ligand (0.04 mmol), Cu2O (0.10 mmol), cesium carbonate (2.0 mmol), and dry solvent (20 mL) were placed under nitrogen atmosphere. The reaction mixture was heated in oil bath up to specified temperature under constant stirring for 20 h and then allowed to cool to room temperature. The reaction mixture was filtered through a plug of Celite in a fritted filter funnel and washed with ethyl acetate. If DMSO is used as solvent, it is extracted by washing the filtrate with 25 mL water for three times. The organic phase was dried over anhydrous MgSO4 and was removed under reduced pressure to provide the crude product which was purified by column chromatography on silica gel, using hexane and ethyl acetate in 3:1 ratio, respectively, as an eluent. |
95% | With bis(1-dodecylimidazole)cupronium dichlorocuprate; tetrabutylammomium bromide; potassium carbonate; In water; at 80℃; for 10h;Green chemistry; | General procedure: At first [Cu(Im12)2]CuCl2 (0.5 mmol, 0.305 g) was added to a 25 mL round bottom flask containing water (4 mL), indole (0.117 g, 1 mmol) and iodobenzene (0.203 g, 1 mmol).K2CO3 (0.276 g, 2 mmol) and TBAB (0.322 g, 1 mmol) was added and the reaction stirred at 80 C for 12 h. The reaction progress was monitored by TLC(EtOAc/n-hexane; 1:3 v/v) and after completion, the organic phase was extracted from the ionic liquid with EtOAc (2 8 mL) and concentrated in vacuo. The promoter was used directly for the next run. The product was purified by silica gel column chromatography (EtOAc/n-hexane; 1:3 v/v). The isolated product was dried under vacuum overnight to give a yield of 92%. All products are known in the literature and were identified by comparison of their FT-IR, 1H, and 13C NMR spectra with the literature data. |
93% | With copper(l) iodide; potassium carbonate; N-(pyridin-2-ylmethylene)pyridin-2-ylamine; In dimethyl sulfoxide; at 120℃; for 16h;Green chemistry; | General procedure: General coupling procedure: In 50 mL round bottom flask equipped with a septum and magnetic stirrer bar, aryl halide (1.0 mmol), Amine (1.2 mmol), ligand (0.1 mmol), CuI(0.10 mmol), K2CO3 (2.0 mmol), and solvent (10 volume) .The mixture was stirred at 120 C and checked by TLC until the starting material was finished (about 16-24 h). The reaction was cooled down to room temperature, quenched with water (5 mL), and then extracted with EtOAc (10 mL). The crude solution was dried over anhydrous Na2SO4 and evaporated under vacuum. The residue was purified by column chromatography to afford the desired product. |
90% | With potassium carbonate; In dimethyl sulfoxide; at 130℃; for 3h;Catalytic behavior; | General procedure: Amine (1.0mmol) was added to a suspension of aryl halide(1.0mmol), K2CO3(2.0mmol), and Cu catalyst (0.047g,7mol%) in DMSO (3.0mL) in a 10mL reaction flask. Thereaction mixture was stirred at 130C and monitored by TLC to determine completion of the reaction. Subsequently,the catalyst was separated magnetically and the reactionmixture was diluted with ethyl acetate (20mL). The solventwas evaporated under reduced pressure to get the crudeproduct and the product was purified by column chromatographyon silica using n-hexane and ethyl acetate. |
89% | With copper diacetate; sodium hydroxide; 3-(diphenylphosphino)propionic acid; In 1,4-dioxane; at 100℃; for 24h;Sealed tube; | General procedure: Cu(OAc)2 (0.03mmol), L2 (0.06mmol), aryl idione or bromide (0.5mmol), 1H-pyrazole (0.75mmol), NaOH (1mmol), and 1,4-dioxane (1mL) was added into a 5mL tube, then sealed. The mixture was stirred at 100C for certain time. After cooling to room temperature, the mixture was quenched with 10mL H2O and extracted with EtOAc (3×20mL). The combined EtOAc extracts were dried with anhydrous Na2SO4 and filtrated and the solvent was removed under reduced pressure. The residue was purified by flash column chromatography on silica gel with PE/EtOAc, as the eluent, to afford the desired products. |
82% | With copper(l) iodide; 1,10-phenanthroline-N,N?-dioxide; caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 18h;Inert atmosphere; | To the three-necked flask, CuI (19 mg, 0.1 mmol, 10 mol%), 1,10-phenanthroline N,N'-dioxide (39 mg, 0.2 mmol, 20 mol%), Cs2CO3 (650 mg, 2.0 mmol). The reaction flask was evacuated under argon. To the p-nitroiodobenzene (249 mg, 1.0 mmol) was added pyrazole (102 mg, 1.5 mmol) and DMF (2 ml) under argon atmosphere. Reacted at room temperature for 18 hours until starting material is fully reacted (TLC detection reaction is complete). After completion of the reaction, a brown oil was obtained which was diluted with ethyl acetate. The inorganic salt was removed by filtration and the solvent was removed by rotary evaporation. The residue was eluted with petroleum ether / ethyl acetate Was purified by silica gel column chromatography to give 1-(4-nitrophenyl)pyrazole as a pale yellow oil. The yield was 82%. |
80% | With potassium carbonate; In dimethyl sulfoxide; at 120℃; for 12h;Inert atmosphere; | General procedure: To a mixture of 0.05 g catalyst and aryl halide (1.0 mmol)in 9.0 cm3 DMSO, Het-NH (1.2 mmol) and K2CO3(2.0 mmol) was added and the mixture was vigorouslystirred at 120 C for the appropriate time under a drynitrogen atmosphere. After completion (as monitored byTLC), the catalyst was filtered, and the filtrate wasextracted with ethyl acetate (3 9 20 cm3) and the combinedorganic layers were dried with anhydrous MgSO4,filtered, and evaporated under reduced pressure. The residuewas purified by column chromatography. The purity ofthe compounds was checked by 1H NMR and yields arebased on aryl bromide. All the products are known and thespectroscopic data (FT-IR and NMR) and melting pointswere consistent with those reported in the literature [36-41]. |
75% | With (N,N'-bis(salicylidenate)cyclohexane-1,2-diamine)copper(II); sodium hydroxide; In dimethyl sulfoxide; at 100℃; for 12h;Sealed tube; | General procedure: Complex 2 (0.05 mmol) was added to a 5 mL of a sealed tube containing the aryl iodide or bromide (0.5 mmol), 1H-pyrazole (0.75 mmol), NaOH (1 mmol), and DMSO (1 mL). The mixture was stirred at 100 C for 12 h. After being cooled to room temperature, the mixture was quenched with 10 mL H2O and extracted with EtOAc(3 × 20 mL). The combined EtOAc extracts were dried with anhydrous Na2SO4, filtered and the solvent was removed under reduced pressure.The residue was purified by flash column chromatography on silicagel with PE/EtOAc (from 10:1 to 5:1) as the eluent to afford the pure products. All N-aryl pyrazoles reported here are known products and were characterised by 1H NMR, and GC-MS. |
68% | With 2,2'-biimidazole; copper(II) acetate monohydrate; sodium hydroxide; In dimethyl sulfoxide; at 80℃; for 48h; | (1) will nitroiodobenzene 0.248g (1.0mmol), pyrazole 0.069g (1.0mmol), Cu (OAc)2·H2O 0.030g (0.15mmol), 2,2- biimidazole 0.022g (0.15mmol), NaOH 0.08g (2mmol), DMSO (2mL) was added the reaction tube with a piston, it was heated to 80 deg.] C the reaction was stirred for 48 hours .(2) TLC until the reaction was complete the reaction was followed ends.After the reaction was cooled to room temperature, diluted with water, extracted with ethyl acetate 3-4 was added, and the combined organic phases were dried over anhydrous sodium sulfate, filtered and concentrated to give the crude product.After the end of (3) to obtain the crude product was purified by column chromatography (petroleum ether / ethyl acetate elution) to give the desired product 7 (68% yield). |
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In N,N-dimethyl acetamide; at 110℃; for 20h; | General procedure: In a 50 mL round-bottom flask, pyrrole or pyrazole or indole(2.0 mM), 4-iodonitrobenzene (4.4 mM, 1.2 equiv.), Pd(PPh3)4 (2.5mol%) and K2CO3(2.2 equiv.) were added under continuous stirring condition. To this, 5.0 mL of dry DMA was then added under reflux condition at 110 C for 20 h. After completion of the reaction (monitored by thin-layer chromatography), the reaction mixture was allowed to cool at room temperature and diluted with distilled water. After that the solution was extracted with ethyl acetate and the organic layer was dried over anhydrous MgSO4, which was subjected to column chromatography to obtain the corresponding products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With copper(I) oxide; caesium carbonate; N-phenyl-2-pyridincarboxamide-1-oxide; In dimethyl sulfoxide; at 120℃; for 20h;Inert atmosphere;Catalytic behavior; | General procedure: In 50 mL round bottom flask, aryl halide (1.0 mmol), pyrazole (1.2 mmol), ligand (0.04 mmol), Cu2O (0.10 mmol), cesium carbonate (2.0 mmol), and dry solvent (20 mL) were placed under nitrogen atmosphere. The reaction mixture was heated in oil bath up to specified temperature under constant stirring for 20 h and then allowed to cool to room temperature. The reaction mixture was filtered through a plug of Celite in a fritted filter funnel and washed with ethyl acetate. If DMSO is used as solvent, it is extracted by washing the filtrate with 25 mL water for three times. The organic phase was dried over anhydrous MgSO4 and was removed under reduced pressure to provide the crude product which was purified by column chromatography on silica gel, using hexane and ethyl acetate in 3:1 ratio, respectively, as an eluent. |
59% | With 2-carbomethoxy-3-hydroxyquinoxaline-di-N-oxide; caesium carbonate; copper(I) bromide; at 130℃; for 19h;Inert atmosphere; Schlenk technique; | General procedure: 1-(4-nitrophenyl)-1H-pyrazole (entry 9). An oven-dried Schlenk tube equipped with a Teflon valve (Kontes) was charged with a magnetic stir bar, CuBr (19 mg, 0.1 mmol, 10 mol%), the L1 (47 mg, 0.2 mmol, 20 mol%)and the inorganic base (2 mmol): Cs2CO3 (650 mg). Any remaining solids (amine and/or aryl chloride) were added at this point. The tube was evacuated and backfilled with argon (this procedure was repeated three times). Under a counterflow of argon, amine (if liquid), aryl chloride (if liquid) and DMSO (2.0 mL) were added by syringe. Finally, the tube was sealed and the mixture was heated at the indicated temperature (115-130 ?) for the indicated period of time. Upon completion of the reaction, the mixture allowed to cool to room temperature and then was diluted with ethyl acetate, passed through a fritted glass filter to remove the inorganic salts and solvent was removed with the aid of rotary evaporator. The residue was purified by column chromatography on silica gel and the product was dried under vacuum for at least 1 h. |
36% | With tetrabutylammomium bromide; copper; lithium hydroxide; In water; at 120℃; for 24h; | General procedure: General procedure: iodobenzene (1.0mmol), pyrazole (1.5 mmol), LiOH (2.0 mmol), TBAB(0.2 mmol), active Cu (0.1 mmol) and 2 mL H2O were added to a 10 mL flask. The mixture was heated in an oil bath at 120?. When the reaction completed, the resulting mixture was cooled to room temperature and the product was extracted by ethyl acetate (10 mL×3). The combine dextracts were washed by brine (15 mL) , dried over MgSO4 and evaporated under reduced pressure. Further purification by silica gel column chromatography (5:1 petroleum ether/ethylacetate) give 1-phenyl-1H-pyrazole (2a, 0.126 g, 88%) as a Colorless liquid. |
at 210℃; for 168h; | Reference Example 12 1-(4-Nitrophenyl)pyrazole 4-Chloronitrobenzene (6.0 g) and pyrazole (25.9 g) were heat-melted at 210C and stirred for 7 days. The reaction solution was diluted with ethyl acetate (400 ml), washed with water (100 ml) three times and dried over anhydrous sodium sulfate. After evaporation of the solvent, the residue was purified by flash silica gel column chromatography (hexane:ethyl acetate = 1:1), the thus obtained solid was dissolved in acetone (100 ml), water (5 ml) was added to the mixture and stirred overnight, and the precipitated crystals were collected by filtration to obtain the title compound (4.32 g) as a yellow solid. 1H-NMR (400 MHz, CDCl3) delta: 6.56 (1H, br s), 7.80 (1H, s), 7.89 (2H, d, J=9.0 Hz), 8.04 (1H, s), 8.35 (2H, d, J=8.3 Hz). ESI-MS m/z: 190 (M+H)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With copper(I) 3-metthylsalicylate; potassium carbonate; In dimethyl sulfoxide; at 110℃; for 3h; | General procedure: A dry flask was charged with the nitrogen containing heterocycles (1.5 mmol), aryl halides (1 mmol), potassium carbonate(2 mmol) and CuMeSal (0.01 mmol) then anhydrous DMSO (5 ml) was added. The reaction mixture was stirred at 110C, open to air, for 3h , cooled to room temperature, filtered, and the precipitate was washed with DMSO (2 ml) then stirred with ice water (30 ml) and extracted with ethyl acetate (3 × 50 ml),dried over sodium sulfate and the solvent was removed under reduced pressure.The residue was purified by chromatography or recrystallization as indicated with each compound. |
95% | With copper(I) oxide; caesium carbonate; N-phenyl-2-pyridincarboxamide-1-oxide; In acetonitrile; for 20h;Reflux; Inert atmosphere;Catalytic behavior; | General procedure: In 50 mL round bottom flask, aryl halide (1.0 mmol), pyrazole (1.2 mmol), ligand (0.04 mmol), Cu2O (0.10 mmol), cesium carbonate (2.0 mmol), and dry solvent (20 mL) were placed under nitrogen atmosphere. The reaction mixture was heated in oil bath up to specified temperature under constant stirring for 20 h and then allowed to cool to room temperature. The reaction mixture was filtered through a plug of Celite in a fritted filter funnel and washed with ethyl acetate. If DMSO is used as solvent, it is extracted by washing the filtrate with 25 mL water for three times. The organic phase was dried over anhydrous MgSO4 and was removed under reduced pressure to provide the crude product which was purified by column chromatography on silica gel, using hexane and ethyl acetate in 3:1 ratio, respectively, as an eluent. |
90% | With caesium carbonate;iron(III) acetylacetonate; copper(II) oxide; at 90℃; for 30h;sealed tube;Conversion of starting material; | Following General Procedure A (90 0C, 30 hours), 1H-pyrazole(205 mg, 3.0 mmol) is coupled with 1-bromo-4-nitrobenzene (404 mg, <n="46"/>2.0 mmol). The crude brown oil is purified by flash chromatography on silica gel (eluent: dichloromethane/hexanes = 50/50) to provide 340 mg (90 % isolated yield) of the desired product as a yellow solid. IdentificationMp: 1700C. 1H NMR (400 MHz5 CDCI3): delta 8.26-8.29 (m, 2H, H3,5), 7.97 (d, 1H1 H7), 7.81- 7.84 (m, 2H1 H216), 7.73-7.74 (d, 1H, H9), 6.49-6.50 (dd, 1 H, H8). 13C NMR (100 MHz, CDCI3): delta 144.42 (C4), 142.81 (C9), 133.52 (C1), 134.80 (C4), 127.08 (C7), 125.42 (C3,5), 118.62 (C2,6), 109.38 (C8). IR (KBr) : v (cm-1) = 3152, 3119, 3085, 1596, 1532, 1517, 1392, 1334(NO2), 1206, 1112, 1050, 1030, 929, 852, 764, 749, 685, 497. GC/MS: rt = 20.30 min, IWZ = 189. HRMS: 190.0615 (M+H). Theoretical: 190.0617. |
81% | With tetrabutylammomium bromide; copper; lithium hydroxide; In water; at 120℃; for 24h; | General procedure: General procedure: iodobenzene (1.0mmol), pyrazole (1.5 mmol), LiOH (2.0 mmol), TBAB(0.2 mmol), active Cu (0.1 mmol) and 2 mL H2O were added to a 10 mL flask. The mixture was heated in an oil bath at 120?. When the reaction completed, the resulting mixture was cooled to room temperature and the product was extracted by ethyl acetate (10 mL×3). The combine dextracts were washed by brine (15 mL) , dried over MgSO4 and evaporated under reduced pressure. Further purification by silica gel column chromatography (5:1 petroleum ether/ethylacetate) give 1-phenyl-1H-pyrazole (2a, 0.126 g, 88%) as a Colorless liquid. |
75% | With potassium tert-butylate; In dimethylsulfoxide-d6; at 60℃; for 5h; | General procedure: A mixture of the appropriate N-nucleophile (2 mmol), 4-bromonitrobenzene(2 mmol), t-ButOK or KOH (in the case of 1g, 1h)(2.2 mmol) in dimethyl sulfoxide (2.5 mL) was stirred at 60 C for 5 h(8 h in the case of 1b). After cooling and addition of water (60 mL),either a solid precipitated which was filtered, washed with water andrecrystallised from an appropriate solvent to give the product, or asuspension was generated which was extracted with ethyl acetate(3 × 30 mL), dried over Na2SO4, concentrated under reduced pressureand recrystallised from an appropriate solvent to give the desiredproduct |
71% | With copper diacetate; sodium hydroxide; 3-(diphenylphosphino)propionic acid; In 1,4-dioxane; at 120℃; for 36h;Sealed tube; | General procedure: Cu(OAc)2 (0.03mmol), L2 (0.06mmol), aryl idione or bromide (0.5mmol), 1H-pyrazole (0.75mmol), NaOH (1mmol), and 1,4-dioxane (1mL) was added into a 5mL tube, then sealed. The mixture was stirred at 100C for certain time. After cooling to room temperature, the mixture was quenched with 10mL H2O and extracted with EtOAc (3×20mL). The combined EtOAc extracts were dried with anhydrous Na2SO4 and filtrated and the solvent was removed under reduced pressure. The residue was purified by flash column chromatography on silica gel with PE/EtOAc, as the eluent, to afford the desired products. |
61% | With (N,N'-bis(salicylidenate)cyclohexane-1,2-diamine)copper(II); sodium hydroxide; In dimethyl sulfoxide; at 100℃; for 12h;Sealed tube; | General procedure: Complex 2 (0.05 mmol) was added to a 5 mL of a sealed tube containing the aryl iodide or bromide (0.5 mmol), 1H-pyrazole (0.75 mmol), NaOH (1 mmol), and DMSO (1 mL). The mixture was stirred at 100 C for 12 h. After being cooled to room temperature, the mixture was quenched with 10 mL H2O and extracted with EtOAc(3 × 20 mL). The combined EtOAc extracts were dried with anhydrous Na2SO4, filtered and the solvent was removed under reduced pressure.The residue was purified by flash column chromatography on silicagel with PE/EtOAc (from 10:1 to 5:1) as the eluent to afford the pure products. All N-aryl pyrazoles reported here are known products and were characterised by 1H NMR, and GC-MS. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With NH-pyrazole; potassium carbonate; In N,N-dimethyl-formamide; | Preparation 24 A mixture of pyrazole (0.82g), 4-fluoro-1-nitrobenzene (1.41g), potassium carbonate (1.66g) and N,N-dimethylformamide (20ml) was heated at 110C for 4 hours. Cooled, poured into water (100ml). After one hour collected by filtration, washed with water to give 1-(4-nitrophenyl)-1H-pyrazole (2.68g) as pale yellow crystals. MS:190(M+1) NMR(DMSO, delta):6.67(1H,dd,J=2.6Hz,1.8Hz), 7.89(1H,d,J=1.6Hz), 8.08-8.18(2H,m), 8.32-8.42(2H,m), 8.74(1H,d,J=2.6Hz) | |
With potassium hydroxide; tetrabutylammomium bromide; | EXAMPLE 8B 1-(4-nitro-phenyl)-1H-pyrazole (9b) A mixture of pyrrazole (6.808 g, 0.1 mole) tetrabutylammonium bromide (3.22 g, 0.01 mole) and KOH (11.22 g, 0.2 mole) were ground together and sonicated for 16 hours. To this 1-fluoro-4-nitrobenzene (15.521 g, 11.67 ml, 0.11 mole) was added and the mixture sonicated for 24 hours. The reaction mixture was extracted with CH2Cl2. The CH2Cl2 layer was dried (MgSO4) and concentrated to give dark brown solid. This was purified by silica column chromatography. Elution with CH2Cl2 (Rf = 0.44) gave the product as a light brown solid. Yield 8.80 g (47 %); mp 171-172 C; Anal. calcd/found for: C9H7N3O2 C, 57.14/56.52; H, 3.73/3.62; N, 22.21/21.95. | |
With potassium hydroxide; tetrabutylammomium bromide; | EXAMPLE 8B 1-(4-nitro-phenyl)-1H-pyrazole (9b) A mixture of pyrrazole (6.808 g, 0.1 mole) tetrabutylammonium bromide (3.22 g, 0.01 mole) and KOH (11.22 g, 0.2 mole) were ground together and sonicated for 16 hours. To this 1-fluoro-4-nitrobenzene (15.521 g, 11.67 ml, 0.11 mole) was added and the mixture sonicated for 24 hours. The reaction mixture was extracted with CH2Cl2. The CH2Cl2 layer was dried (MgSO4) and concentrated to give dark brown solid. This was purified by silica column chromatography. Elution with CH2Cl2 (Rf = 0.44) gave the product as a light brown solid. Yield 8.80 g (47 %); mp 171-172 C; Anal. calcd/found for: C9H7N3O2 C, 57,14/56.52; H, 3.73/3.62; N, 22.21/21.95. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With copper(I) 3-metthylsalicylate; potassium carbonate; In methanol; at 65℃; for 3h; | General procedure: A dry flask was charged with the nitrogen containing heterocycles (1 mmol), aryl boronic acids (2.2 mmol), potassium carbonate (2 mmol) andCuMeSal (0.015 mmol)then anhydrous methanol (10 ml) was added. The reaction mixture was stirred at 65 oC, open to air, for 3 h (5 h in case of indole and benzimidazole), cooled to room temperature, filtered, and the precipitate was washed with methanol (2 ml), the filtrate was concentrated under vacuum, then stirred with ice water (30 ml) and extracted with ethyl acetate (3 × 50 ml), dried over sodium sulfate and the solvent was removed under reduced pressure. The residue was purified by chromatography or recrystallization as indicated with each compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; copper(l) chloride; In dimethyl sulfoxide; at 25℃; for 13h; | General procedure: To a mixture of NH-containing heterocycles (1.0 mmol), K2CO3 (1.0 mmol), CuCl catalyst (0.2 mmol), and 8 mL DMSO, arenediazonium tetrafluoroborates (1.2 mmol) was added dropwise for one hour at 25 C under air condition. The reaction mixture was stirred for 12 h. After completion of the reaction, the catalyst was filtered off, and H2O (15 mL) was added. The mixture was extracted with ethyl acetate (3×15 mL). The combined extracts were washed with saturated sodium chloride solution, dried, evaporated to dryness, and chromatographed on silica gel (eluting with ethyl acetate and petroleum ether=8:1) to yield specified products 4a~4l. All of the products were known compounds, and the data of mp and 1H NMR were in accord with those reported in the literature. |
Tags: 3463-30-7 synthesis path| 3463-30-7 SDS| 3463-30-7 COA| 3463-30-7 purity| 3463-30-7 application| 3463-30-7 NMR| 3463-30-7 COA| 3463-30-7 structure
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