1-(4-methylphenyl)-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 250663
• Molecular Formular: C23H18N2O2
• Molecular Mass: 354.40122
• Monoisotopic Mass: 354.13682783
• SMILES: n1n(c(cc1C(=O)O)c1ccc(cc1)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1c1ccc(cc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H18N2O2/c1-16-7-13-20(14-8-16)25-22(15-21(24-25)23(26)27)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)
• InChIKey: MHAQAJYKQMJAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 5-(1,1'-biphenyl-4-yl)-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD02942159
• PubChem SID: 164306573
• PubChem CID: 1275709

CALCULATED PROPERTIES

• Acid pKa: 3.1567078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5121279
• LogD (pH = 7.4): 2.3775516
• Log P: 5.830371
• Molar Refractivity: 106.495 cm^3
• Polarizability: 43.543694 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 6.827

Product Information

• Purity: 95%