1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 311168
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1n(c(cc1C(=O)O)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H14N2O3/c1-22-14-9-7-13(8-10-14)19-16(11-15(18-19)17(20)21)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
• InChIKey: JTDIEDQRYAXLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-phenylpyrazole-3-carboxylic acid
• Synonyms: 1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 62160-80-9
• MDL Number: MFCD01427275

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1938133
• LogD (pH = 7.4): 0.05923416
• Log P: 3.5120528
• Molar Refractivity: 82.7808 cm^3
• Polarizability: 33.210762 Å^3
• Polar Surface Area: 64.35 Å^2