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Chemical Structure| 37622-90-5
Chemical Structure| 37622-90-5
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Product Details of [ 37622-90-5 ]

CAS No. :37622-90-5 MDL No. :MFCD00010844
Formula : C6H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KACZQOKEFKFNDB-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :142179
Synonyms :
4-Ethoxycarbonylpyrazole

Calculated chemistry of [ 37622-90-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.67
TPSA : 54.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.15
Solubility : 9.88 mg/ml ; 0.0705 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 9.88 mg/ml ; 0.0705 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 2.87 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 37622-90-5 ]

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:

Application In Synthesis of [ 37622-90-5 ]

* 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.

  • Upstream synthesis route of [ 37622-90-5 ]
  • Downstream synthetic route of [ 37622-90-5 ]

[ 37622-90-5 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 37622-90-5 ]
  • [ 25222-43-9 ]
YieldReaction ConditionsOperation in experiment
78.9% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; To a suspension of LAH (45.2 mL, 45.2 mmol, 1M in THF) in a flame-driedRBF was added a solution of ethyl 1H-pyrazole-4-carboxylate (3.17 g, 22.6 mmol) inTHF (20 mL) dropwise at 0 °C. The reaction was gradually warmed up to rt and stirred atrt overnight. The reaction mixture was cooled in an ice bath and carefully quenched bysequential dropwise addition of 1.36 mL H20, and 10 mL of 1MNaOH, then stirred 20 mm. Solid Mg504 was added, the ice bath was removed, and stirring was continued for 30 mm at room temp. Solids were removed by filtration through CELITE® and washed with THF, then MeOH. The combined filtrate was evaporated to give (1H-pyrazol-4-yl)methanol (1.75 g, 78.9percent), as a white solid. ‘HNMR(500MF-Tz, DMSO-d6)ö 12.58(br. s., 1H), 7.58 (s, 1H), 7.40 (s, 1H), 4.74 (t, J=5.5 Hz, 1H), 4.37 (d, J=5.2 Hz, 2H).
76%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; Inert atmosphere
Stage #2: With water; rochelle salt In tetrahydrofuran at 20℃; Inert atmosphere
To a suspension of LiAlH4 (5.3 g) in dry THF (100 mL) in a round-bottomed flask, under inert atmosphere (N2), was added portionwise ethyl pyrazole-4-carboxylate (10.0 g) at rt. The reaction mixture was stirred at rt overnight and then poured into a sat. aq. Rochelle salt solution. The mixture was stirred at rt for 3 h and diluted with EA. The layers were separated and the aq. layer was extracted with EA (3x). The combined org. layers were dried over MgS04, filtered and concentrated under reduced pressure. The title compound was obtained, after drying, as a white solid (5.2 g; 76percent yield).1H NMR (d6-DMSO) δ: 12.60 (s, 1H); 7.50 (s, 2H); 4.77 (br. s, 1H); 4.38 (br. s, 2H).
76%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; Inert atmosphere
Stage #2: With sodium L-tartrate In tetrahydrofuran; water
292.1
(1H-pyrazol-4-yl)-methanol
To a suspension of LiAlH4 (5.3 g) in dry THF (100 mL) in a round-bottomed flask, under inert atmosphere (N2), was added portionwise ethyl pyrazole-4-carboxylate (10.0 g) at rt.
The reaction mixture was stirred at rt overnight and then poured into a sat. aq.
Rochelle salt solution.
The mixture was stirred at rt for 3 h and diluted with EA.
The layers were separated and the aq.
layer was extracted with EA (3*).
The combined org.
layers were dried over MgSO4, filtered and concentrated under reduced pressure.
The title compound was obtained, after drying, as a white solid (5.2 g; 76percent yield).
1H NMR (d6-DMSO) δ: 12.60 (s, 1H); 7.50 (s, 2H); 4.77 (br. s, 1H); 4.38 (br. s, 2H).
Reference: [1] Patent: WO2017/40449, 2017, A1, . Location in patent: Paragraph 00176
[2] Patent: WO2011/121555, 2011, A1, . Location in patent: Page/Page column 206
[3] Patent: US2013/96119, 2013, A1, . Location in patent: Paragraph 1626; 1627
[4] Journal of the American Chemical Society, 1949, vol. 71, p. 4000
[5] Patent: WO2006/74925, 2006, A1, . Location in patent: Page/Page column 48
[6] Patent: WO2008/6563, 2008, A1, . Location in patent: Page/Page column 65; 66
[7] Patent: EP1903044, 2008, A1, . Location in patent: Page/Page column 25
[8] Patent: WO2009/50199, 2009, A1, . Location in patent: Page/Page column 43
[9] Patent: WO2017/160632, 2017, A1, . Location in patent: Page/Page column 62
[10] Patent: WO2007/121923, 2007, A1, . Location in patent: Page/Page column 49
  • 2
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  • [ 37718-11-9 ]
Reference: [1] Patent: EP1176140, 2002, A1, . Location in patent: Page 47
  • 3
  • [ 80370-42-9 ]
  • [ 37622-90-5 ]
YieldReaction ConditionsOperation in experiment
72.4% With hydrazine In ethanol at 0 - 20℃; for 17 h; 6.2 g (193 mmoles) of hydrazine was added, with ice-cooling, to a solution of 27.6 g (192 mmoles) of (ethoxycarbonyl)malondialdehyde dissolved in 150 ml of ethanol.
The mixture was stirred at room temperature for 17 hours to give rise to a reaction.
The reaction mixture was subjected to vacuum distillation to remove the ethanol contained therein.
The residue was purified by silica gel column chromatography (developing solvent: dichloromethane-ethyl acetate mixed solvent) to obtain 19.4 g (72.4percent) of ethyl 1H-pyrazole-4-carboxylate as yellow crystals.
1H-NMR [CDCl3/TMS, δ (ppm)]:

8.08 (2H,s), 5.30 (1H,s) 4.31 (2H,q), 1.36 (3H,t)
72.4% With hydrazine In ethanol at 20℃; for 17 h; REFERENCE EXAMPLE 29 Production of ethyl 1H-pyrazole-4-carboxylate; 6.2 g (193 mmoles) of hydrazine was added, with ice-cooling, to a solution of 27.6 g (192 mmoles) of (ethoxycarbonyl)malondialdehyde dissolved in 150 ml of ethanol. The mixture was stirred at room temperature for 17 hours to give rise to a reaction. The reaction mixture was subjected to vacuum distillation to remove the ethanol contained therein. The residue was purified by silica gel column chromatography (developing solvent: dichloromethane-ethyl acetate mixed solvent) to obtain 19.4 g (72.4percent) of ethyl 1H-pyrazole-4-carboxylate as yellow crystals. 1H-NMR [CDCl3/TMS, δ (ppm)]: 8.08 (2H,s), 5.30 (1H,s), 4.31 (2H,q), 1.36 (3H,t)
Reference: [1] Tetrahedron, 2008, vol. 64, # 33, p. 7745 - 7758
[2] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 4, p. 865 - 872
[3] Patent: EP1364946, 2003, A1, . Location in patent: Page/Page column 196
[4] Patent: US2005/256004, 2005, A1, . Location in patent: Page/Page column 32
  • 4
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YieldReaction ConditionsOperation in experiment
80 g With hydrogenchloride; acetic acid; sodium nitrite In water at 0℃; for 0.5 h; Step three, Pyrazole-4-carboxylic acid ethyl ester: To the reaction flask was added 155 g of pyrazole-4-carboxylate and 500 ml of glacial acetic acid, Add 100 ml of hydrochloric acid at 0 ° C, And then dropping 70 g of sodium nitrite solution, After the reaction was carried out for 0.5 hour, 1500 ml of ethanol was added thereto and the mixture was refluxed and concentrated under reduced pressure. Adding DCM and water to stir the layers to obtain an organic layer, The organic layer was recrystallized using a mixed solvent of petroleum ether and ethyl acetate in a molar ratio of 1: 1, You can get 80g finished.
Reference: [1] Synthetic Communications, 2008, vol. 38, # 5, p. 674 - 683
[2] Patent: CN106518765, 2017, A, . Location in patent: Paragraph 0009
  • 5
  • [ 3469-69-0 ]
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 37622-90-5 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 115, p. 94776 - 94785
  • 6
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  • [ 64-17-5 ]
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Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 24, p. 10424 - 10442
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 4000
  • 7
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Reference: [1] Journal of Fluorine Chemistry, 1987, vol. 35, p. 677 - 684
  • 8
  • [ 105-56-6 ]
  • [ 37622-90-5 ]
Reference: [1] Patent: CN106518765, 2017, A,
  • 9
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  • [ 35344-95-7 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 2, p. 260 - 263
  • 10
  • [ 37622-90-5 ]
  • [ 74-88-4 ]
  • [ 85290-80-8 ]
YieldReaction ConditionsOperation in experiment
100% With caesium carbonate In N,N-dimethyl-formamide at 20℃; Into a solution of ethyl lH-pyrazole-4-carboxylate (1.00 g, 7.14 mmol) in DMF (25 mL) was added cesium carbonate (5.81 g, 17.8 mmol) and methyl iodide (0.53 mL, 8.56 mmol) and the reaction mixture was stirred at rt overnight. After complete conversion, the reaction mixture was diluted with EtOAc and water and then extracted with EtOAc (2X). The combined extracts were washed with water and brine, dried over sodium sulfate, filtered and concentrated under reduced pressure to give the product as colorless oil (1.16 g, quant.) LCMS(FA) m/z 155 (M+H).
85% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16 h; The solution of ethyl 1H-pyrazole-4-carboxylate (2.5 g, 17.9 mmol), and iodomethane (3.1 g, 21.5 mmol) in DIVIF (10 mL) was added K2C03 (5.0 g, 35.8 mmol) and then the reaction mixture was stirred at room temperature for 16 hrs. Water (50 mL) was added to the mixture and then extracted by EA (50 mL x2). The organic layer was washed with brine (40 mL), dried over Na2SO4, and concentrated under reduced pressure. The residue was purified by silica gel column (PE/EA = 8/1) to give the ethyl 1-methyl-1H-pyrazole-4-carboxylate (214 mg, yield: 85percent) as a colorless oil. ‘H NIVIR (300 IVIHz, DMSO-d6): ö = 8.28 (s, 1H), 7.82 (s, 1H), 4.26 (q, J= 6.9 Hz, 2H), 3.87 (s, 3H), 1.25 (t, J= 6.9 Hz, 3H). MS: m/z 155.3 (M+H).
83%
Stage #1: With sodium hydride In tetrahydrofuran at 25℃; for 1 h; Inert atmosphere
Stage #2: at 60 - 65℃; for 6 h;
To a solution of 1H-pyrazole-4-carboxylic acid ethyl ester (35.0 g, 0.25 mole) in THF (100 mL) was added suspension of sodium hydride (17.38 g, 0.43 mole) in THF (100 mL) solution under N2 at 25 °C and stirred for one hour. Methyl iodide (24 mL, 0.38 mole) was added at RT and the reaction mixture was heated to 60-65 °C for6 hours. Reaction mixture was quenched in to ice water (200 mL) and extracted with ethyl acetate (100 mL x 3). The combined organic phase was washed with water (50 mL), brine solution (50 mL), dried over Na2504 and concentrated under vacuum to obtain ethyl 1-methyl- 1H-pyrazole-4-carboxylate.Yield: 32.36 g (83 percent); ‘H - NMR (CDC13, 400 MHz) ö ppm: 1.30 - 1.33 (s, 3H), 3.91(s, 3H), 4.25 - 4.30 (q, 2H), 7.83 (s, 1H), 7.88 (s, 1H); Mass (mlz): 155.0 (M+H).
81.5%
Stage #1: With sodium hydride In tetrahydrofuran at 0 - 25℃; for 0.75 - 1 h;
Stage #2: at 25℃; for 18 h;
A mixture of sodium hydride (3.24 g, 12.84 mmol) in tetrahydrofuran (35 mL) cooled to [0 oC] was treated with a solution of [LH-PYRAZOLE-4-CARBOXYLIC] acid ethyl ester (1.5 g, 10.7 mmol) in tetrahydrofuran (10 mL). The reaction was warmed to [25 oC] and was stirred at [25 oC] for 1 h. At this time, the reaction was treated with methyl iodide (1.0 mL, 16.05 mmol) and then was stirred at 25 [oC] for 18 h. The reaction was then cooled to 0 oC and was treated with a saturated aqueous ammonium chloride solution. The resulting mixture was diluted with ethyl acetate (150 mL). This solution was washed with water [(1] x 50 mL) and a saturated aqueous sodium chloride solution (1 x 50 mL), dried over magnesium sulfate, filtered, and concentrated in vacuo to afford [1-METHYL-] [LH-PYRAZOLE-4-CARBOXYLIC ACID] ethyl ester (1.48 g, 89.7percent) as a yellow oil. A mixture of sodium hydride (216 mg, 8.57 mmol) in tetrahydrofuran (10 mL) cooled to [0 oC] was treated with a solution of [1H-PYRAZOLE-4-CARBOXYLIC] acid ethyl ester (1.0 g, 7.14 mmol) in tetrahydrofuran (10 mL). The reaction was warmed to [25 oC] and was stirred at [25 oC] for 45 min. At this time, the reaction was treated with methyl iodide (0.67 mL, 10.71 [MMOL).] The reaction was then stirred at [25APOS;C FOR] 18 h. At this time, the reaction was cooled to [0 oC] and was quenched by the dropwise addition of a saturated aqueous ammonium chloride solution. This mixture was diluted with ethyl acetate (150 mL). The organics were washed with water (1 x 50 mL) and a saturated aqueous sodium chloride solution (1 x 50 mL), dried over magnesium sulfate, filtered, and concentrated in vacuo. Flash chromatography (Merck Silica gel 60,230-400 mesh, 40: 60 ethyl acetate/petroleum ether) afforded [1-METHYL-LH-PYRAZOLE-4-] carboxylic acid ethyl ester (897 mg, 81.5percent) as a clear oil
81.81% With caesium carbonate In N,N-dimethyl-formamide at 25℃; for 16 h; [1326] to a solution of ethyl 1H-pyrazole-4-carboxylate (5 g, 35.68 mmol) and Cs2CO3 (23.25 g, 71.36 mmol) in DMF(100 ml) was added mel (10.13 g, 71.36 mmol, 4.44 ml). The mixture was stirred at 25°c for 16h. The mixture was filtered, the filtrate was diluted with H2O (500 ml), extracted with ea (50 ml x 3), dried over Na2SO4, filtered and concentrated to give a residue. The residue was purified by column chromatography (SiO2, petroleum ether/ethyl acetate = 5/1). Compound 282a (4.5 g, yield: 81.81percent) was obtained as a yellow oil. 1H NMR (400mhz, CDCl3) δ 7.84 (d, = 8.5 hz, 2h), 4.24 (q, = 7.3 hz, 2h), 4.03-3.70 (m, 3h), 1.30 (t, j = 7.2 hz, 3h). MS (ESI) m/z (M+H)+155.0.
79%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil for 0.25 h; Cooling with ice
Stage #2: at 20℃; for 2 h; Cooling with ice
Compound 103: 1-Methyl-1H-pyrazole-4-carboxylic acid ethyl ester. Under anhydrous condition, to a solution of ethyl 4-pyrazolecarboxylate (3.00 g) in DMF (210 mL, c=0.1 molL-1) cooled by an ice bath, NaH (in mineral oil 60percent, 1.10 g, 1.3 equiv.) was added in 3 portions (over 5 minutes). The mixture was stirred for 15 minutes, then methyl iodide (1.6 mL, 1.2 equiv.) was added. The ice bath was removed, and the reaction was stirred at room temperature for 2 Hrs. The mixture was hydrolysed with a saturated aqueous solution of NaHCO3 (1.0 L) and extracted twice with EtOAc (2*1.5 L). The organic layers were combined, washed with brine (0.5 L), dried over MgSO4 and concentrated. Purification by flash-chromatography (AcOEt in cyclohexane, 0 to 90percent) afforded compound 103 as a colourless oil in 79percent yield (2.60 g). 1H-NMR (400 MHz, DMSO): 1.26 (t, J 7.1 Hz, 3H, O-CH2-CH3); 3.87 (s, 3H, N-CH3); 4.21 (q, J 7.1 Hz, 2H, O-CH2-CH3); 7.82 (s, 1H, Ar); 8.29 (s, 1H, Ar). M/Z (M+H)+ = 155.1.
79%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil for 0.333333 h; Cooling with ice
Stage #2: at 20℃; for 2 h; Cooling with ice
Under anhydrous condition, to a solution of ethyl 4-pyrazolecarboxylate (3.00 g) in DMF (21 010 ml, c=0.1 molL-1) cooled by an ice bath, NaH (in mineral oil 60percent, 1.10 g, 1.3 equiv.) was added in 3 portions (over 5 minutes). The mixture was stirred for 15 minutes, then methyl iodide (1.6 ml, 1.2 equiv.) was added. The ice bath was removed, and the reaction was stirred at room temperature for 2 Hrs. The mixture was hydrolysed with a saturated aqueous solution of NaHCO3 (1.0 L) and extracted twice with EtOAc (2*1.5 L). The organic layers were combined, washed with brine (0.5 L), dried over MgSO4 and concentrated. Purification by flash-chromatography (AcOEt in cyclohexane, 0 to 90percent) afforded compound 103 as a colourless oil in 79percent yield (2.60 g). 1H-NMR (400 MHz, DMSO): 1.26 (t, J 7.1 Hz, 3H, O-CHrCH3); 3.87 (s, 3H, N-CH3 ); 4.21 (q, J7.1 Hz, 2H, O-CH2-CH3); 7.82 (s, 1H, Ar); 8.29 (s, 1H, Ar). M/Z (M+H)+ = 155.1.
77%
Stage #1: With sodium hydride In tetrahydrofuran at 0℃; for 1 h;
Stage #2: at 20℃; for 18 h;
To a stirred solution of ethyl 1H-pyrazole-4-carboxylate (L, 4 g; 28.5 mmol) in tetrahydrofuran(50 ml) was added sodium hydride (1.36 g, 28.5 mmol) at 0°C. The reaction mixture wasstirred for 1 h. Methyl iodide (6.07 g, 42.8 mmol) was added and the reaction was stirred for 18h at room temperature. The reaction mixture was concentrated under reduced pressure anddiluted with water. The resulting aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with sodium bicarbonate, brine, dried over Na2SO4, filtered and concentrated under vacuum to afford ethyl 1-methyl-i H-pyrazole-4-carboxylate as a yellow liquid (LI; 3.5 g, 77percent yield). ‘H NMR (400 MHz, CDC13): 7.88 (s, 1H), 7.85 (s, 1H), 4.3110 4.25 (q,J= 7.2 Hz, 2H), 3.9 (s, 3H), 1.35-1.31 (t,J= 7.2 Hz, 3H). MS (M+i) 155.12.

Reference: [1] Patent: WO2018/89786, 2018, A1, . Location in patent: Paragraph 00394
[2] Patent: WO2018/132372, 2018, A1, . Location in patent: Paragraph 00375
[3] Patent: WO2017/42643, 2017, A1, . Location in patent: Page/Page column 22
[4] Patent: WO2003/106459, 2003, A1, . Location in patent: Page 115; 156
[5] Patent: WO2018/64119, 2018, A1, . Location in patent: Paragraph 1326
[6] Patent: EP2666775, 2013, A1, . Location in patent: Paragraph 0406
[7] Patent: WO2013/174822, 2013, A1, . Location in patent: Page/Page column 142
[8] Patent: WO2015/97122, 2015, A1, . Location in patent: Page/Page column 98; 99
[9] Journal of Organic Chemistry, 2016, vol. 81, # 2, p. 689 - 698
[10] Patent: WO2015/143653, 2015, A1, . Location in patent: Page/Page column 47
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Reference: [1] Patent: US2004/14766, 2004, A1,
[2] Patent: US2004/14766, 2004, A1,
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Reference: [1] Patent: WO2018/64119, 2018, A1,
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  • [ 352-34-1 ]
  • [ 138907-73-0 ]
Reference: [1] Patent: WO2008/138876, 2008, A1, . Location in patent: Page/Page column 65
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  • [ 75-65-0 ]
  • [ 950858-65-8 ]
Reference: [1] Patent: WO2018/71282, 2018, A1, . Location in patent: Page/Page column 45; 46
  • 15
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  • [ 2746-25-0 ]
  • [ 1105039-93-7 ]
Reference: [1] Patent: US2012/35168, 2012, A1, . Location in patent: Page/Page column 36
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