3-(1-methyl-1H-pyrazol-5-yl)benzoic acid

• ChemBase ID: 76003
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1ccc(n1C)c1cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C11H10N2O2/c1-13-10(5-6-12-13)8-3-2-4-9(7-8)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: OBOMYSVFLSMYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)benzoic acid
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)benzoic acid
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)benzoic acid; 3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid 97%

Database IDs

• CAS Number: 628297-55-2
• MDL Number: MFCD09702398
• PubChem SID: 162040921
• PubChem CID: 18548847

CALCULATED PROPERTIES

• Acid pKa: 3.969954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08353836
• LogD (pH = 7.4): -1.5523936
• Log P: 1.6259153
• Molar Refractivity: 67.2313 cm^3
• Polarizability: 22.15817 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138.5-139.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%