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

• ChemBase ID: 259460
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1n(c(cc1C(=O)O)c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(nn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-11-15(17(20)21)18-19(16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
• InChIKey: MMTUBBDWYWRICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01427279
• PubChem SID: 164315370
• PubChem CID: 2771352

CALCULATED PROPERTIES

• Acid pKa: 3.1568284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1938863
• LogD (pH = 7.4): 0.059246812
• Log P: 3.5120528
• Molar Refractivity: 82.7808 cm^3
• Polarizability: 33.211243 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 4.32

Product Information

• Purity: 95%