3-(1H-pyrazol-4-yl)benzoic acid

• ChemBase ID: 90857
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1cc(c[nH]1)c1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
• InChIKey: BXSUQWZHUHROLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)benzoic acid
• Synonyms: 3-(3-Carboxyphenyl)-1H-pyrazole; 3-(1H-Pyrazol-4-yl)benzoic acid 97%; 3-(1H-pyrazol-4-yl)benzoic acid

Database IDs

• CAS Number: 1002535-21-8
• MDL Number: MFCD06739075
• PubChem SID: 162077566
• PubChem CID: 7174253

CALCULATED PROPERTIES

• Acid pKa: 3.9875326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0580367
• LogD (pH = 7.4): -1.5855078
• Log P: 1.5822381
• Molar Refractivity: 52.1378 cm^3
• Polarizability: 20.40474 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%