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

• ChemBase ID: 264330
• Molecular Formular: C22H16N2O2
• Molecular Mass: 340.37464
• Monoisotopic Mass: 340.12117776
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccc(cc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H16N2O2/c25-22(26)20-15-24(19-9-5-2-6-10-19)23-21(20)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15H,(H,25,26)
• InChIKey: PGXDNXZAXCIRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01829397
• PubChem SID: 164320240
• PubChem CID: 876834

CALCULATED PROPERTIES

• Acid pKa: 3.3610945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2680764
• LogD (pH = 7.4): 1.983508
• Log P: 5.3969483
• Molar Refractivity: 101.5763 cm^3
• Polarizability: 41.7847 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 5.386

Product Information

• Purity: 95%