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

• ChemBase ID: 230945
• Molecular Formular: C20H14N2O3
• Molecular Mass: 330.33676
• Monoisotopic Mass: 330.10044232
• SMILES: n1c(c2oc3c(c2)cccc3)c(cn1c1ccccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cc2c(o1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H14N2O3/c23-19(24)11-10-15-13-22(16-7-2-1-3-8-16)21-20(15)18-12-14-6-4-5-9-17(14)25-18/h1-13H,(H,23,24)/b11-10+
• InChIKey: RPBVHEVTQXVWDL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03951070
• PubChem SID: 164286855
• PubChem CID: 805325

CALCULATED PROPERTIES

• Acid pKa: 4.2314878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0451305
• LogD (pH = 7.4): 1.3222885
• Log P: 4.334105
• Molar Refractivity: 94.9044 cm^3
• Polarizability: 38.678047 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 5.161

Product Information

• Purity: 95%