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[ CAS No. 595610-40-5 ] {[proInfo.proName]}

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Chemical Structure| 595610-40-5
Chemical Structure| 595610-40-5
Structure of 595610-40-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 595610-40-5 ]

CAS No. :595610-40-5 MDL No. :MFCD03130040
Formula : C12H11ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AAXKEDUSKXDFJA-UHFFFAOYSA-N
M.W : 250.68 Pubchem ID :619485
Synonyms :

Calculated chemistry of [ 595610-40-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.12
TPSA : 54.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 2.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0728 mg/ml ; 0.000291 mol/l
Class : Soluble
Log S (Ali) : -3.88
Solubility : 0.033 mg/ml ; 0.000131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.86
Solubility : 0.0035 mg/ml ; 0.000014 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.39

Safety of [ 595610-40-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 595610-40-5 ]

* 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.

  • Downstream synthetic route of [ 595610-40-5 ]

[ 595610-40-5 ] Synthesis Path-Downstream   1~84

  • 1
  • [ 595610-40-5 ]
  • [ 2212-05-7 ]
  • [ 918879-63-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile at 81℃;
  • 3
  • [ 595610-40-5 ]
  • [ 122-60-1 ]
  • 5-(4-chloro-phenyl)-2-(2-hydroxy-3-phenoxy-propyl)-2<i>H</i>-pyrazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile at 81℃;
  • 4
  • [ 595610-40-5 ]
  • [ 125228-75-3 ]
  • [ 918879-65-9 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile at 81℃;
  • 5
  • [ 595610-40-5 ]
  • [ 21407-49-8 ]
  • 5-(4-chloro-phenyl)-2-[2-hydroxy-3-(2-nitro-phenoxy)-propyl]-2<i>H</i>-pyrazole-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile at 81℃;
  • 6
  • [ 595610-40-5 ]
  • [ 2210-74-4 ]
  • [ 918879-67-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile at 81℃;
  • 7
  • [ 99-91-2 ]
  • [ 595610-40-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: NaOC2H5 2: N2H4; acetic acid / 20 °C
Multi-step reaction with 2 steps 1.1: ethanol; sodium / 0.17 h / 20 °C / Inert atmosphere 1.2: 5.5 h / 20 °C / Inert atmosphere 2.1: hydrazine hydrate; acetic acid / water / 20 °C
Multi-step reaction with 2 steps 1.1: sodium ethanolate / ethanol / 0.25 h / 0 °C 1.2: 4 h / 0 - 20 °C 2.1: hydrazine dihydrochloride / ethanol / Reflux
  • 8
  • [ 595610-40-5 ]
  • [ 106-93-4 ]
  • [ 1101861-37-3 ]
  • ethyl 5-(4-chlorophenyl)-1-(2-bromoethyl)-1H-pyrazole-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 85% 2: 13% With potassium carbonate In acetonitrile Reflux;
  • 9
  • [ 595610-40-5 ]
  • [ 1137165-22-0 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 2h;
0.97 g Stage #1: 5-(4-chloro-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 2h; Stage #2: With sodium hydroxide In tetrahydrofuran; water for 0.25h; Synthesis of 3- (4-chlorophenyl) -5-hydroxymethyl-1 H-pyrazole (Compound 35) To a suspension of 0.93 g (24.5 mmol) of lithium aluminum hydride in 10 ml of tetrahydrofuran was added 2.0 g (7.98 mmol) of ethyl 3- (4-chlorophenyl) -1H-pyrazole-5-carboxylate in tetrahydrofuran 15 ml of the solution was added dropwise, the ice bath was removed after the dropwise addition, and the mixture was stirred at room temperature for 2 hours. After completion of the reaction, 2.5 ml of water, 2.5 ml of a 15% sodium hydroxide aqueous solution and 7.4 ml of water were added in order, followed by stirring for 15 minutes. The insoluble matter was filtered through celite, and the filtrate was evaporated under reduced pressure to obtain 0.97 g of 3- (4-chlorophenyl) -5-hydroxymethyl-1H-pyrazole as a white solid.
  • 10
  • [ 595610-40-5 ]
  • [ 12190-75-9 ]
  • [ 1221420-23-0 ]
YieldReaction ConditionsOperation in experiment
94% Stage #1: 5-(4-chloro-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; Stage #2: chloroamine In tert-butyl methyl ether; N,N-dimethyl-formamide at 0℃; 5A EXAMPLE 5 6-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)pyrazolo[l,5-/J[l,2,4]triazin-4(3H)-oneExample 5 A. 2-Amino-5-(4-chlorophenyl)-2H-pyrazole-3-carboxylic acid ethyl ester [00136] To a solution of 5-(4-chlorophenyl)-2H-pyrazole-3-carboxylic acid ethyl ester (synthesized as reported by Wei et al., Bioorg. Med. Chem. Lett., 16:6342-6347 (2006)) (2 g, 8 mmol) in 15 niL DMF was added NaH (0.446 g of 60% NaH) in three portions at 0 0C and then kept stirring at room temperature. After 1 h, chloramine solution in MTBE was added to the above reaction mass at 0 0C slowly and stirred for 4 h. The reaction was quenched with 50% sodium thiosulphate solution (60 mL) slowly and extracted with MTBE extract (3 x 50 mL). Then the combined organic fraction was dried and concentrated to yield Example 5A (2.0 g, 94 % yield) as a yellow solid. LC-MS, [M+H]+ = 266. 1H NMR (DMSO-d6, 400MHz): δ 7.85 (d, J = 8.4 Hz, 2H), 7.47 (d, J= 8.4 Hz, 2H), 7.27 (s, IH), 7.06 (s, 2H), 4.35 (q, J= 7.08 Hz, 2H), 1.34 (t, J= 7.08 Hz, 3H).
  • 14
  • [ 595610-40-5 ]
  • [ 1310071-09-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / Reflux 2: potassium iodide / acetonitrile / 4 h / Inert atmosphere; Reflux
  • 15
  • [ 595610-40-5 ]
  • [ 1310071-10-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / Reflux 2: potassium iodide / 0.02 h / Microwave irradiation
  • 16
  • [ 595610-40-5 ]
  • [ 1310071-11-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / Reflux 2: potassium iodide / 0.02 h / Microwave irradiation
  • 17
  • [ 595610-40-5 ]
  • [ 1310071-12-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / Reflux 2: potassium iodide / 0.02 h / Microwave irradiation
  • 20
  • [ 595610-40-5 ]
  • [ 1353877-17-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrazine hydrate / methanol / Reflux 2: triethylamine / N,N-dimethyl-formamide / 20 °C
  • 21
  • [ 595610-40-5 ]
  • [ 1353877-23-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrazine hydrate / methanol / Reflux 2: triethylamine / N,N-dimethyl-formamide / 20 °C 3: trichlorophosphate / 70 - 80 °C
  • 22
  • [ 595610-40-5 ]
  • [ 380346-60-1 ]
  • [ 1357378-50-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile Reflux; General procedure for the preparation of 5-aralkyl-2-aryl-pyrazolo[1,5-a]pyrazine-4,6(5H,7H)-dione 5 and spectroscopy data. General procedure: A mixture of ethyl 3-aryl-1H-pyrazole-5-carboxylate 1 (2 mmol), N-aralkyl -2-chloroacetamide 7 (3 mmol), anhydrous potassium carbonate (4 mmol) and dry acetonitrile (60 ml) was refluxed for 1-5 h, after which the mixture was cooled to room temperature and filtered. The filtrate was condensed under reduced pressure. The crude product was purified by chromatographer on silica gel using PE/EtOAc (3:1) as an eluent to afford the desired compounds 5.
  • 23
  • [ 595610-40-5 ]
  • [ 2564-06-9 ]
  • [ 1357378-48-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile Reflux; General procedure for the preparation of 5-aralkyl-2-aryl-pyrazolo[1,5-a]pyrazine-4,6(5H,7H)-dione 5 and spectroscopy data. General procedure: A mixture of ethyl 3-aryl-1H-pyrazole-5-carboxylate 1 (2 mmol), N-aralkyl -2-chloroacetamide 7 (3 mmol), anhydrous potassium carbonate (4 mmol) and dry acetonitrile (60 ml) was refluxed for 1-5 h, after which the mixture was cooled to room temperature and filtered. The filtrate was condensed under reduced pressure. The crude product was purified by chromatographer on silica gel using PE/EtOAc (3:1) as an eluent to afford the desired compounds 5.
  • 24
  • [ 595610-40-5 ]
  • [ 13156-95-1 ]
  • [ 1357378-49-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile Reflux; General procedure for the preparation of 5-aralkyl-2-aryl-pyrazolo[1,5-a]pyrazine-4,6(5H,7H)-dione 5 and spectroscopy data. General procedure: A mixture of ethyl 3-aryl-1H-pyrazole-5-carboxylate 1 (2 mmol), N-aralkyl -2-chloroacetamide 7 (3 mmol), anhydrous potassium carbonate (4 mmol) and dry acetonitrile (60 ml) was refluxed for 1-5 h, after which the mixture was cooled to room temperature and filtered. The filtrate was condensed under reduced pressure. The crude product was purified by chromatographer on silica gel using PE/EtOAc (3:1) as an eluent to afford the desired compounds 5.
  • 25
  • [ 595610-40-5 ]
  • [ 34162-12-4 ]
  • [ 1357378-51-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile Reflux; General procedure for the preparation of 5-aralkyl-2-aryl-pyrazolo[1,5-a]pyrazine-4,6(5H,7H)-dione 5 and spectroscopy data. General procedure: A mixture of ethyl 3-aryl-1H-pyrazole-5-carboxylate 1 (2 mmol), N-aralkyl -2-chloroacetamide 7 (3 mmol), anhydrous potassium carbonate (4 mmol) and dry acetonitrile (60 ml) was refluxed for 1-5 h, after which the mixture was cooled to room temperature and filtered. The filtrate was condensed under reduced pressure. The crude product was purified by chromatographer on silica gel using PE/EtOAc (3:1) as an eluent to afford the desired compounds 5.
  • 26
  • [ 595610-40-5 ]
  • [ 1357157-83-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate; potassium iodide / acetonitrile / 3.17 h / 20 °C / Reflux 2: potassium carbonate; potassium iodide / acetonitrile / 5.17 h / 20 °C / Reflux
  • 27
  • [ 595610-40-5 ]
  • [ 1357157-93-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate; potassium iodide / acetonitrile / 3.17 h / 20 °C / Reflux 2: potassium carbonate; potassium iodide / acetonitrile / 5.17 h / 20 °C / Reflux 3: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
  • 28
  • [ 595610-40-5 ]
  • [ 1357158-04-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: potassium carbonate; potassium iodide / acetonitrile / 3.17 h / 20 °C / Reflux 2.1: potassium carbonate; potassium iodide / acetonitrile / 5.17 h / 20 °C / Reflux 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 4.1: potassium / Inert atmosphere 4.2: 0.17 h / Inert atmosphere 4.3: 3 h / Inert atmosphere; Reflux
  • 29
  • [ 595610-40-5 ]
  • [ 1357158-09-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: potassium carbonate; potassium iodide / acetonitrile / 3.17 h / 20 °C / Reflux 2.1: potassium carbonate; potassium iodide / acetonitrile / 5.17 h / 20 °C / Reflux 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 4.1: potassium / Inert atmosphere 4.2: 0.17 h / Inert atmosphere 4.3: 3 h / Inert atmosphere; Reflux 5.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C
  • 30
  • [ 595610-40-5 ]
  • [ 1357158-14-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: potassium carbonate; potassium iodide / acetonitrile / 3.17 h / 20 °C / Reflux 2.1: potassium carbonate; potassium iodide / acetonitrile / 5.17 h / 20 °C / Reflux 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 4.1: potassium / Inert atmosphere 4.2: 0.17 h / Inert atmosphere 4.3: 3 h / Inert atmosphere; Reflux 5.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C 6.1: triethylamine / dichloromethane / 1 h / 20 °C / Cooling
  • 31
  • [ 595610-40-5 ]
  • [ 1357157-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: potassium carbonate; potassium iodide / acetonitrile / 3.17 h / 20 °C / Reflux 2.1: potassium carbonate; potassium iodide / acetonitrile / 5.17 h / 20 °C / Reflux 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 4.1: potassium / Inert atmosphere 4.2: 0.17 h / Inert atmosphere 4.3: 3 h / Inert atmosphere; Reflux 5.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C 6.1: triethylamine / dichloromethane / 1 h / 20 °C / Cooling 7.1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 80 °C
  • 32
  • [ 595610-40-5 ]
  • 2-(4-fluorobenzylthio)-1-(2-((3-(4-chlorophenyl)1-(2-(diethylamino)ethyl)-1H-pyrazol-5-yl)methoxy)-ethyl)-6,7-dihydro-1H-cyclopenta[d]pyrimidin-4(5H)-one L-tartaric acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1.1: potassium carbonate; potassium iodide / acetonitrile / 3.17 h / 20 °C / Reflux 2.1: potassium carbonate; potassium iodide / acetonitrile / 5.17 h / 20 °C / Reflux 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C / Cooling with ice 4.1: potassium / Inert atmosphere 4.2: 0.17 h / Inert atmosphere 4.3: 3 h / Inert atmosphere; Reflux 5.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 20 °C 6.1: triethylamine / dichloromethane / 1 h / 20 °C / Cooling 7.1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 80 °C 8.1: methanol / 0.5 h
  • 33
  • [ 595610-40-5 ]
  • [ 955084-68-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C
  • 34
  • [ 595610-40-5 ]
  • [ 955084-69-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C
  • 35
  • [ 595610-40-5 ]
  • [ 1009091-14-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C 3: ethanol / 5 h / 30 °C
  • 36
  • [ 595610-40-5 ]
  • [ 1018479-57-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2.1: sodium hydroxide / ethanol / 0.5 h / 110 °C / Microwave irradiation 2.2: pH 4
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile 2: water; potassium hydroxide
  • 37
  • [ 595610-40-5 ]
  • [ 1321970-11-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2.1: sodium hydroxide / ethanol / 0.5 h / 110 °C / Microwave irradiation 2.2: pH 4
  • 38
  • [ 595610-40-5 ]
  • [ 1369695-23-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2.1: sodium hydroxide / ethanol / 0.5 h / 110 °C / Microwave irradiation 2.2: pH 4 3.1: trichlorophosphate / 2 h / 120 °C 3.2: 0.5 h / 0 - 20 °C
  • 39
  • [ 595610-40-5 ]
  • [ 1369695-25-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2.1: sodium hydroxide / ethanol / 0.5 h / 110 °C / Microwave irradiation 2.2: pH 4 3.1: trichlorophosphate / 2 h / 120 °C 3.2: 0.5 h / 0 - 20 °C 4.1: pyridine; trichlorophosphate / 2 h / 20 °C
  • 40
  • [ 595610-40-5 ]
  • 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N'-[(1E)-(2,3-dihydroxy-phenyl)methylidene]-1H-pyrazole-5-carbohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C 3: ethanol / 5 h / 30 °C
  • 41
  • [ 595610-40-5 ]
  • 3-(4-chlorophenyl)-N'-[(1E)-(2,3-dihydroxyphenyl)methylidene]-1-([4-(1,1-dimethylethyl)phenyl]methyl)-1H-pyrazole-5-carbohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C 3: ethanol / 5 h / 30 °C
  • 42
  • [ 595610-40-5 ]
  • 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N'-[(1E)-(2,4-difluoro-phenyl)methylidene]-1H-pyrazole-5-carbohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C 3: ethanol / 5 h / 30 °C
  • 43
  • [ 595610-40-5 ]
  • 3-(4-chlorophenyl)-N'-[(1E)-(2,4-difluorophenyl)methylidene]-1-([4-(1,1-dimethylethyl)phenyl]methyl)-1H-pyrazole-5-carbohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C 3: ethanol / 5 h / 30 °C
  • 44
  • [ 595610-40-5 ]
  • 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N'-[(1E)-(4-cyanophenyl)methylidene]-1H-pyrazole-5-carbohydrazide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2: hydrazine hydrate / methanol / 65 °C 3: ethanol / 5 h / 30 °C
  • 45
  • [ 595610-40-5 ]
  • [ 1369695-19-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: potassium carbonate / acetonitrile / 0.5 h / 120 °C / Microwave irradiation 2.1: sodium hydroxide / ethanol / 0.5 h / 110 °C / Microwave irradiation 2.2: pH 4 3.1: trichlorophosphate / 2 h / 120 °C 3.2: 0.5 h / 0 - 20 °C 4.1: pyridine; trichlorophosphate / 2 h / 20 °C 5.1: hydroxylamine hydrochloride; triethylamine / ethanol / 0.5 h / 80 °C / Microwave irradiation
  • 46
  • [ 938182-43-5 ]
  • [ 70258-18-3 ]
  • ethyl 3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-1H-pyrazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With potassium carbonate; In acetonitrile; at 120℃; for 0.5h;Microwave irradiation; To a solution of 11 (400 mg, 1.6 mmol) and <strong>[70258-18-3]2-chloro-5-(chloromethyl)pyridine</strong> (259 mg, 1.6 mmol) in CH3CN (10 ml), was added potassium carbonate (276 mg, 2 mmol). After being stirred under microwave irradiation at 120 C for 30 min, reaction mixture was partitioned between water (20 ml) and DCM (20 ml). Layers were separated and organic layer was dried over anh. MgSO4. Removal of the solvent under vacuum gave a residue which was purified by flash chromatography (0-40% EtOAc in cyclohexane) to afford pure 2a (493 mg, 82%) as off-white solid. MS (ESI): m/z (99%) 376.0 [M+H]+.
  • 47
  • [ 938182-43-5 ]
  • [ 19692-45-6 ]
  • ethyl 3-(4-chlorophenyl)-1-([4-(1,1-dimethylethyl)phenyl]methyl)-1H-pyrazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With potassium carbonate; In acetonitrile; at 120℃; for 0.5h;Microwave irradiation; General procedure: To a solution of 11 (400 mg, 1.6 mmol) and 2-chloro-5-(chloromethyl)pyridine (259 mg, 1.6 mmol) in CH3CN (10 ml), was added potassium carbonate (276 mg, 2 mmol). After being stirred under microwave irradiation at 120 C for 30 min, reaction mixture was partitioned between water (20 ml) and DCM (20 ml). Layers were separated and organic layer was dried over anh. MgSO4. Removal of the solvent under vacuum gave a residue which was purified by flash chromatography (0-40% EtOAc in cyclohexane) to afford pure 2a (493 mg, 82%) as off-white solid.
  • 48
  • [ 99-91-2 ]
  • [ 95-92-1 ]
  • [ 595610-40-5 ]
YieldReaction ConditionsOperation in experiment
77% Stage #1: para-chloroacetophenone; oxalic acid diethyl ester With sodium ethanolate In ethanol at 20℃; for 0.166667h; Stage #2: With hydrazine hydrate; acetic acid In ethanol at 20℃; for 0.5h; 5-(4-Chloro-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester (11)1 To a solution of 1-(4-chlorophenyl)ethanone (0.65 ml, 5.0 mmol) and diethyl oxalate (0.68 ml, 5.0 mmol) stirred at room temperature was slowly added sodium etoxide (21% in EtOH, 0.38 ml, 1.0 mmol). Resulting suspension was stirred at rt for 10 min. Then, hydrazin hydrate (0.24 ml, 5.0 mmol) and AcOH (0.1 ml) were added into suspension, and stirring was continued for 30 min at rt. The precipitate was collected by filtration to give 1 (0.96 g, 77%) as yellow solid. MS (ESI): m/z (96%) 251.1 [M+H]+.
  • 49
  • [ 5814-38-0 ]
  • [ 595610-40-5 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In ethanol; for 2h; To a solution of 28b (3.4 g, 15.4 mmol) in EtOH (15 mL)was added hydrazine hydrate (1.2 g, 24.0 mmol) and the mixture was stirred at 50 C for 2 h whenTLC analysis indicated completion of reaction. Then the reaction mixture was evaporated to get crude29b as brown oil, which was used for next step without further purification (2.6 g, 77.9% yield).
  • 50
  • [ 595610-40-5 ]
  • [ 1020239-10-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile 2: water; potassium hydroxide
  • 51
  • [ 595610-40-5 ]
  • [ 1412886-09-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile 2.1: water; potassium hydroxide 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.5 h / Cooling with ice 3.2: 1 h / 20 °C
  • 52
  • [ 595610-40-5 ]
  • [ 1412886-10-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile 2.1: water; potassium hydroxide 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.5 h / Cooling with ice 3.2: 1 h / 20 °C
  • 53
  • [ 595610-40-5 ]
  • ethyl 2-(1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamido)-3-mercaptopropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile 2.1: water; potassium hydroxide 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.5 h / Cooling with ice 3.2: 1 h / 20 °C
  • 54
  • [ 595610-40-5 ]
  • [ 1412886-12-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile 2.1: water; potassium hydroxide 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.5 h / Cooling with ice 3.2: 1 h / 20 °C
  • 55
  • [ 595610-40-5 ]
  • [ 1412886-13-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile 2.1: water; potassium hydroxide 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.5 h / Cooling with ice 3.2: 1 h / 20 °C
  • 56
  • [ 595610-40-5 ]
  • (S)-ethyl 2-(1-(4-(tert-butyl)benzyl)-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamido)-3-mercaptopropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetonitrile 2.1: water; potassium hydroxide 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.5 h / Cooling with ice 3.2: 1 h / 20 °C
  • 57
  • [ 595610-40-5 ]
  • [ 100-44-7 ]
  • ethyl 1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetonitrile Reflux;
With potassium carbonate In acetonitrile
  • 58
  • [ 595610-40-5 ]
  • C16H10Cl3N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5
  • 59
  • [ 595610-40-5 ]
  • C21H20Cl2N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5
  • 60
  • [ 595610-40-5 ]
  • [ 1451253-89-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 61
  • [ 595610-40-5 ]
  • [ 1451253-90-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 62
  • [ 595610-40-5 ]
  • [ 1451253-91-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 63
  • [ 595610-40-5 ]
  • [ 1451253-92-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 64
  • [ 595610-40-5 ]
  • [ 1451253-93-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 65
  • [ 595610-40-5 ]
  • [ 1451253-94-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 66
  • [ 595610-40-5 ]
  • [ 1451253-95-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 67
  • [ 595610-40-5 ]
  • [ 1451253-96-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux 5.1: triethylamine / dichloromethane / 20 °C
  • 68
  • [ 595610-40-5 ]
  • C16H9Cl4N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux
  • 69
  • [ 595610-40-5 ]
  • C21H19Cl3N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2.1: potassium carbonate / acetonitrile / 4 h / Reflux 3.1: potassium hydroxide / ethanol / 2 h / Reflux 3.2: pH 4 - 5 4.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 4 h / Reflux
  • 70
  • [ 595610-40-5 ]
  • [ 1036238-35-3 ]
YieldReaction ConditionsOperation in experiment
With N-chloro-succinimide In acetonitrile for 6h; Reflux;
  • 71
  • [ 595610-40-5 ]
  • [ 1451253-83-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2: potassium carbonate / acetonitrile / 4 h / Reflux
  • 72
  • [ 595610-40-5 ]
  • [ 1451253-84-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-chloro-succinimide / acetonitrile / 6 h / Reflux 2: potassium carbonate / acetonitrile / 4 h / Reflux
  • 73
  • [ 1381932-40-6 ]
  • [ 1576-35-8 ]
  • [ 595610-40-5 ]
YieldReaction ConditionsOperation in experiment
87% With sodium carbonate In methanol at 65℃; for 2h; regioselective reaction; 4.2. General procedure for the synthesis of 3,5-disubstitutedpyrazoles 4 General procedure: A mixture of 4-methylbenzenesulfonylhydrazide (2, 1.0 equiv) and nitroallylic acetate (1, 1.0 equiv) was dissolved in CH3OH (1 mL) and stirred at room temperature for 30 min. Then Na2CO3 (0.1 mmol) was added and the mixture was refluxed at 65 °C for 2 h. The reaction mixture was concentrated in vacuum and the crude was purified by flash column chromatography (petroleum ether/EtOAc) on silica gel to afford the desired pyrazole 4.
  • 74
  • [ 595610-40-5 ]
  • (E)-2-(3-(4-chlorophenyl)-1H-pyrazol-5-yl)-5-(3,4,5-trimethoxystyryl)-1,3,4-oxadiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrazine hydrate / ethanol / Reflux 2: trichlorophosphate / 6 h / 110 °C
  • 75
  • [ 595610-40-5 ]
  • (E)-2-(2-(benzo[d][1,3]dioxol-5-yl)vinyl)-5-(3-(4-chlorophenyl)-1H-pyrazol-5-yl)-1,3,4-oxadiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrazine hydrate / ethanol / Reflux 2: trichlorophosphate / 5 h / 110 °C
  • 81
  • [ 595610-40-5 ]
  • [ 32740-84-4 ]
  • ethyl 3-(4-chlorophenyl)-1-((2R,3S)-3-(methoxycarbonyl)-2-methylaziridin-2-yl)-1H-pyrazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% Stage #1: 5-(4-chloro-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester With C88H69NO6P2 In cyclohexane; toluene at -20℃; for 0.166667h; Stage #2: methyl 3-methyl-2H-azirine-2-carboxylate In cyclohexane; toluene at -20℃; for 18h; enantioselective reaction;
  • 82
  • [ 623-73-4 ]
  • 1-(4-chlorophenyl)vinylphosphonic acid diethyl ester [ No CAS ]
  • [ 595610-40-5 ]
YieldReaction ConditionsOperation in experiment
62% Stage #1: diazoacetic acid ethyl ester; 1-(4-chlorophenyl)vinylphosphonic acid diethyl ester With potassium carbonate In tetrahydrofuran at 50℃; for 48h; Inert atmosphere; Stage #2: With sodium hydride In tetrahydrofuran; mineral oil at 50℃; for 5h; Inert atmosphere;
  • 83
  • [ 595610-40-5 ]
  • [ 99805-19-3 ]
  • C22H22ClN5O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
335 mg With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 20℃; for 1h; 10.2 Step 2 To a solution of Compound 17 obtained in Step 1 in tetrahydrofuran (2mL) was added Compound 5 (218mg,0.870mmol), diisopropyl azodicarboxylate (0.220mL, 1.131mmol) and triphenylphosphine (297mg, 1.131mmol), themixture was stirred at room temperature for 1 hour. The reaction mixture was concentrated under reduced pressure,the residue was purified by silica gel chromatography (hexane / ethyl acetate) to yield Compound 18 (335mg, yield:88%) as colorless oil.1H-NMR (CDCl3)δ: 7.74 (dt, 2H, J = 9.0, 2.1 Hz), 7.37 (dt, 2H, J = 9.0, 2.1 Hz), 7.32-7.21 (m, 5H), 7.14 (s, 1H), 5.82-5.76(m, 1H), 4.51 (dd, 2H, J = 17.1, 12.0 Hz), 4.37 (q, 2H, J = 7.2 Hz), 4.01 (dd, 1H, J = 12.8, 8.8 Hz), 3.89 (ddd, 2H, J =24.2, 9.9, 6.6 Hz), 3.74 (dd, 1H, J = 12.5, 4.5 Hz), 1.40 (t, 3H, J = 7.2 Hz).
  • 84
  • (2-hydroxy-heptyl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 595610-40-5 ]
  • C24H34ClN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 20℃; for 1h; 2.1 Step 1: Preparation of Compound 6 To a solution of Compound 5 (100mg, 0.399mmol) in tetrahydrofuran (2mL) was added triphenylphosphine(126mg, 0.479mmol) and Compound 2 (111mg, 0.479mmol). The solution was added isopropyl azodicarboxylate(0.093mL, 0.479mmol) under ice-cooling, and stirred at room temperature for 1 hour. After the reaction mixture wasconcentrated under reduced pressure, the residue was purified by silica gel chromatography (hexane / ethyl acetate) toyield Compound 6(126mg, yield: 68%) as colorless oil.1H-NMR (CDCl3)δ: 7.75 (d, 2H, J = 8.5 Hz), 7.38 (d, 2H, J = 8.5 Hz), 7.09 (s, 1 H), 5.50-5.43 (m, 1H), 4.83 (br s, 1 H),4.36 (q, 2H, J = 7.1 Hz), 3.62 (t, 2H, J = 5.9 Hz), 2.05-1.93 (m, 1H), 1.83-1.72 (m, 1H), 1.45-1.38 (m, 11H), 1.32-1.09(m, 5H), 0.91-0.79 (m, 5H).
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