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

• ChemBase ID: 77118
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: O=C(c1cc(ccc1)c1n[nH]cc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)(H,13,14)
• InChIKey: RXZRBZWATRFHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)benzoic acid; 3-(1H-pyrazol-3-yl)benzoic acid
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)benzoic acid; 3-(1H-pyrazol-3-yl)benzoic acid
• Synonyms: 3-(1H-pyrazol-3-yl)benzoic acid; 5-(3-Carboxyphenyl)-1H-pyrazole; 3-(1H-Pyrazol-5-yl)benzoic acid; 3-(3-Carboxyphenyl)-1H-pyrazole; 3-(1H-Pyrazol-3-yl)benzoic acid 97%

Database IDs

• CAS Number: 850375-11-0
• MDL Number: MFCD03407956; MFCD09860594
• PubChem SID: 162041992
• PubChem CID: 2795542

CALCULATED PROPERTIES

• Acid pKa: 3.9723952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.039072346
• LogD (pH = 7.4): -1.6754428
• Log P: 1.4112636
• Molar Refractivity: 52.0153 cm^3
• Polarizability: 20.396547 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-204°C

Safety Information

• Storage Warning: Harmful/Irritant; Irritant

Product Information

• Purity: 95+%; 97%