1-Methyl-1H-pyrazole-3-carboxylic acid CAS#: 25016-20-0; ChemWhat Code: 250942
Identification
| Product Name | 1-Methyl-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 1-methylpyrazole-3-carboxylic acid |
| Molecular Structure |  |
| CAS Registry Number | 25016-20-0 |
| MDL Number | MFCD00464254 |
| Synonyms | 1-Methyl-1H-pyrazole-3-carboxylic acid 25016-20-0 DTXSID10341451 DTXCID30292532 640-133-7 1-methylpyrazole-3-carboxylic acid 1H-Pyrazole-3-carboxylic acid, 1-methyl- MFCD00464254 1-methyl-pyrazole-3-carboxylic acid Pyrazole-3-carboxylic acid, 1-methyl- 1-methyl pyrazole-3-carboxylic acid 1-Methyl-1H-pyrazole-3-carboxylicacid BAS 10157042 4ERN3JB4ZW SCHEMBL263713 1-methylpyrazolecarboxylic acid SCHEMBL2444052 SCHEMBL3418776 CHEBI:74738 ALBB-004719 CS-D1728 SBB000008 STK315907 AKOS000304127 PB29090 PS-4011 AC-26268 HY-34603 ST044226 SY005921 1-Methyl-1H-pyrazole-3-carboxylic acid # DB-009153 DB-301419 M2642 EN300-66976 Q27144866 F2169-0550 Z275170294 |
| Molecular Formula | C5H6N2O2 |
| Molecular Weight | 126.11 |
| InChI | InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9) |
| InChI Key | YBFIKNNFQIBIQZ-UHFFFAOYSA-N |
| SMILES | CN1C=CC(=N1)C(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2014/275016 | N-Acyl-N’-(pyridin-2-yl) Ureas and Analogs Exhibiting Anti-Cancer and Anti-Proliferative Activities | 2014 |
| US2009/30046 | NOVEL GLUCOKINASE ACTIVATORS AND METHODS OF USING SAME | 2009 |
| EP1702919 | NOVEL 2-HETEROARYL-SUBSTITUTED BENZIMIDAZOLE DERIVATIVE | 2006 |
Physical Data
| Appearance | White powder |
| Melting Point, °C | Solvent (Melting Point) |
| 154 – 156 | |
| 200 – 201 | |
| 154 – 156 | propan-2-ol |
| 155 – 155.5 | |
| 151 – 152 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 500 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 126 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 |
| Chemical shifts | 1H | CDCl3, CH3OD | |
| Chemical shifts | 13C | CDCl3, CH3OD | |
| Spin-spin coupling constants | CDCl3, CH3OD | ||
| Chemical shifts | 1H | dimethylsulfoxide-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | KBr |
Route of Synthesis (ROS)
| Conditions | Yield |
| With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 0℃; for 2h; Experimental Procedure 1 Preparation of 1-methylpyrazole-3-carbonyl chloride (23) To a solution of 1-methylpyrazole-3-carboxylic acid (200 mg, 1.59 mmol, 1 eq.) in DCM (2 mL) was added (COCl)2 (241.55 mg, 1.90 mmol, 166.58 μL, 1.2 eq.) and DMF (19.00 mg, 259.94 μmol, 20 μL, 1.64e-1 eq.) at 0 °C. The mixture was stirred at 0 °C for 2 hrs (monitored by TLC). The reaction mixture was then concentrated under reduced pressure to give a residue.1-Methylpyrazole-3-carbonyl chloride ((23), 220 mg, 1.52 mmol, 95.96% yield) was obtained as a yellow oil. | 95.96% |
| With thionyl chloride for 4h; Heating; | 76% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 126.115 |
| logP | 0.13 |
| HBA | 4 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 55.12 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
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