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

• ChemBase ID: 236528
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nn(cc1C(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C18H16N2O3/c1-12-6-8-14(9-7-12)20-11-16(18(21)22)17(19-20)13-4-3-5-15(10-13)23-2/h3-11H,1-2H3,(H,21,22)
• InChIKey: NBUIXPYWAMPNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358011
• PubChem SID: 164292438
• PubChem CID: 2513276

CALCULATED PROPERTIES

• Acid pKa: 3.3605468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9765276
• LogD (pH = 7.4): 0.69201386
• Log P: 4.105473
• Molar Refractivity: 87.9445 cm^3
• Polarizability: 34.980995 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.983

Product Information

• Purity: 95%