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

• ChemBase ID: 243610
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c(cn(n1)Cc1ccccc1)/C=C/C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nn(cc1/C=C/C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+
• InChIKey: WDLBGYAIDUCZMC-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06378267
• PubChem SID: 164299520
• PubChem CID: 2526129

CALCULATED PROPERTIES

• Acid pKa: 4.179697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8250084
• LogD (pH = 7.4): 1.1160522
• Log P: 4.163824
• Molar Refractivity: 107.8033 cm^3
• Polarizability: 37.838886 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.649

Product Information

• Purity: 95%