(2E)-3-[1-phenyl-3-(4-phenylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 230944
• Molecular Formular: C24H18N2O2
• Molecular Mass: 366.41192
• Monoisotopic Mass: 366.13682783
• SMILES: n1n(cc(c1c1ccc(cc1)c1ccccc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(cc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H18N2O2/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/h1-17H,(H,27,28)/b16-15+
• InChIKey: MTNAVQZPGXQKGS-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-phenyl-3-(4-phenylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoic acid
• Synonyms: 3-(3-Biphenyl-4-yl-1-phenyl-1H-pyrazol-4-yl)-acrylic acid

Database IDs

• CAS Number: 108446-76-0
• MDL Number: MFCD01829290
• PubChem SID: 164286854
• PubChem CID: 1351683

CALCULATED PROPERTIES

• Acid pKa: 4.567016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9220095
• LogD (pH = 7.4): 3.1478665
• Log P: 5.902206
• Molar Refractivity: 111.322 cm^3
• Polarizability: 45.34776 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.279

Product Information

• Purity: 95%