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

• ChemBase ID: 238777
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: n1c(c(cn1c1ccccc1)/C=C/C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nn(cc1/C=C/C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H16N2O3/c1-24-17-10-6-5-9-16(17)19-14(11-12-18(22)23)13-21(20-19)15-7-3-2-4-8-15/h2-13H,1H3,(H,22,23)/b12-11+
• InChIKey: KWMBECWNLDCJTA-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655175
• PubChem SID: 164294687
• PubChem CID: 5799492

CALCULATED PROPERTIES

• Acid pKa: 4.3074837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8794322
• LogD (pH = 7.4): 1.1395311
• Log P: 4.097309
• Molar Refractivity: 92.649 cm^3
• Polarizability: 36.76876 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.82

Product Information

• Purity: 95%