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

• ChemBase ID: 243163
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O2/c1-15-7-9-17(10-8-15)20-18(11-12-19(23)24)14-22(21-20)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+
• InChIKey: NIUCUIMSWMUESV-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375937
• PubChem SID: 164299073
• PubChem CID: 2463134

CALCULATED PROPERTIES

• Acid pKa: 4.2359223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.548351
• LogD (pH = 7.4): 1.8249482
• Log P: 4.8349166
• Molar Refractivity: 106.3813 cm^3
• Polarizability: 37.104088 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 4.719

Product Information

• Purity: 95%