1-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 24864
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(nn(cc1)C)C(=O)O
• Canonical SMILES: Cn1ccc(n1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)
• InChIKey: YBFIKNNFQIBIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-methylpyrazole-3-carboxylic acid
• Synonyms: 1-Methyl-1H-pyrazole-3-carboxylic acid; 1-Methyl-1H-pyrazole-3-carboxylic acid; 3-Carboxy-1-methyl-1H-pyrazole; 1-甲基-1H-吡唑-3-羧酸

Database IDs

• CAS Number: 25016-20-0
• MDL Number: MFCD00464254
• PubChem SID: 160988171
• PubChem CID: 573176

CALCULATED PROPERTIES

• Acid pKa: 3.1724305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8596458
• LogD (pH = 7.4): -3.0058122
• Log P: 0.4445391
• Molar Refractivity: 41.8456 cm^3
• Polarizability: 11.338813 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-156°C; 152-156°C; 154 - 156°C
• Hydrophobicity(logP): 0.402

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 96%; 98%