3-[1-phenyl-3-(4-phenylphenyl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 264296
• Molecular Formular: C24H20N2O2
• Molecular Mass: 368.4278
• Monoisotopic Mass: 368.15247789
• SMILES: n1n(cc(c1c1ccc(cc1)c1ccccc1)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccc(cc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H20N2O2/c27-23(28)16-15-21-17-26(22-9-5-2-6-10-22)25-24(21)20-13-11-19(12-14-20)18-7-3-1-4-8-18/h1-14,17H,15-16H2,(H,27,28)
• InChIKey: CKUQHJJNVUDLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-phenyl-3-(4-phenylphenyl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
• Synonyms: 3-[1-phenyl-3-(4-phenylphenyl)-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD13196305
• PubChem SID: 164320206
• PubChem CID: 45792542

CALCULATED PROPERTIES

• Acid pKa: 4.677565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.938821
• LogD (pH = 7.4): 3.1610298
• Log P: 5.8216825
• Molar Refractivity: 110.2287 cm^3
• Polarizability: 45.494587 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.413

Product Information

• Purity: 95%