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

• ChemBase ID: 228839
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c1-22-14-9-5-6-12(10-14)16-15(17(20)21)11-19(18-16)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)
• InChIKey: YUDUFBFUQOJLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725466
• PubChem SID: 164284749
• PubChem CID: 2377173

CALCULATED PROPERTIES

• Acid pKa: 3.3605468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4631064
• LogD (pH = 7.4): 0.1785925
• Log P: 3.5920517
• Molar Refractivity: 82.9033 cm^3
• Polarizability: 33.216866 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.484

Product Information

• Purity: 95%