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

• ChemBase ID: 228828
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: n1n(cc(c1c1ccc(cc1)OC)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1/C=C/C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H16N2O3/c1-24-17-10-7-14(8-11-17)19-15(9-12-18(22)23)13-21(20-19)16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23)/b12-9+
• InChIKey: QQLAJYFBOAHMSU-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108446-75-9
• MDL Number: MFCD01957810
• PubChem SID: 164284738
• PubChem CID: 886557

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.7224362
• LogD (pH = 7.4): 1.0244875
• Log P: 4.097309
• Molar Refractivity: 92.649 cm^3
• Polarizability: 36.76107 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.14201
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 4.38

Product Information

• Purity: 95%