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

• ChemBase ID: 228286
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n1n(cc(c1c1cc(c(cc1)OC)OC)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nn(cc1/C=C/C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H18N2O4/c1-25-17-10-8-14(12-18(17)26-2)20-15(9-11-19(23)24)13-22(21-20)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,24)/b11-9+
• InChIKey: FOGGGTGHKJQXFI-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150315
• PubChem SID: 164284196
• PubChem CID: 2384843

CALCULATED PROPERTIES

• Acid pKa: 3.8675938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.300855
• LogD (pH = 7.4): 0.7086797
• Log P: 3.939638
• Molar Refractivity: 99.1122 cm^3
• Polarizability: 39.26238 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 4.077

Product Information

• Purity: 95%