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

• ChemBase ID: 256445
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(ccn1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H,13,14)
• InChIKey: LAWUBNJMRGMNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4747-46-0
• MDL Number: MFCD09991934
• PubChem SID: 164312355
• PubChem CID: 12370874

CALCULATED PROPERTIES

• Acid pKa: 3.1649117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20807976
• LogD (pH = 7.4): -1.3489845
• Log P: 2.1024976
• Molar Refractivity: 51.3039 cm^3
• Polarizability: 19.742731 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%