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

• ChemBase ID: 241356
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: n1n(cc(c1c1cc(c(cc1)C)C)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C20H18N2O2/c1-14-8-9-16(12-15(14)2)20-17(10-11-19(23)24)13-22(21-20)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,23,24)/b11-10+
• InChIKey: PKHDGRDMQXGBQK-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364953
• PubChem SID: 164297266
• PubChem CID: 2565943

CALCULATED PROPERTIES

• Acid pKa: 4.4401255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1865845
• LogD (pH = 7.4): 2.4246352
• Log P: 5.281823
• Molar Refractivity: 96.2682 cm^3
• Polarizability: 37.809452 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.339

Product Information

• Purity: 95%