1-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 80754
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c2ccccc2)c(ccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnn1c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)
• InChIKey: FLYDUXCFCARXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-phenylpyrazole-3-carboxylic acid
• Synonyms: (5-Carboxy-1H-pyrazol-1-yl)benzene; 1-Phenyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1133-77-3
• MDL Number: MFCD00463580
• PubChem SID: 162067874
• PubChem CID: 237056

CALCULATED PROPERTIES

• Acid pKa: 3.444209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4101509
• LogD (pH = 7.4): -1.7550995
• Log P: 1.6366483
• Molar Refractivity: 51.5534 cm^3
• Polarizability: 19.7383 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-184°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%