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

• ChemBase ID: 243616
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(c(cc1)C)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-15-8-9-18(12-16(15)2)21-19(10-11-20(24)25)14-23(22-21)13-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,24,25)/b11-10+
• InChIKey: LNCGEFSSDWFMHK-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06378270
• PubChem SID: 164299526
• PubChem CID: 2526148

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.1304994
• LogD (pH = 7.4): 2.3906476
• Log P: 5.348338
• Molar Refractivity: 111.4225 cm^3
• Polarizability: 38.869976 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 4.3087864
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.168

Product Information

• Purity: 95%