4-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 292785
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: OC(=O)c1n[nH]cc1c1ccccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
• InChIKey: LVFUUWLMDUOBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-Phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 7510-56-7
• PubChem SID: 180678316
• PubChem CID: 347194

CALCULATED PROPERTIES

• Acid pKa: 3.1189163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38580266
• LogD (pH = 7.4): -1.4906954
• Log P: 1.9680884
• Molar Refractivity: 51.7658 cm^3
• Polarizability: 20.42277 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%