(2E)-3-[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 251066
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1c(c(cn1c1ccccc1)/C=C/C(=O)O)c1oc(cc1)C
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C17H14N2O3/c1-12-7-9-15(22-12)17-13(8-10-16(20)21)11-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)/b10-8+
• InChIKey: AIFVXBUWNSFCAJ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD02714776
• PubChem SID: 164306976
• PubChem CID: 876610

CALCULATED PROPERTIES

• Acid pKa: 4.102304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1031666
• LogD (pH = 7.4): 0.41724977
• Log P: 3.5147884
• Molar Refractivity: 83.7264 cm^3
• Polarizability: 32.869377 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 4.276

Product Information

• Purity: 95%