3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 228831
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: n1n(cc(c1c1ccccc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14N2O2/c21-17(22)12-11-15-13-20(16-9-5-2-6-10-16)19-18(15)14-7-3-1-4-8-14/h1-13H,(H,21,22)/b12-11+
• InChIKey: QWPUNBPIUCTWSD-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: 3-(1,3-Diphenyl-1H-pyrazol-4-yl)-acrylic acid

Database IDs

• CAS Number: 73221-47-3
• MDL Number: MFCD01957221
• PubChem SID: 164284741
• PubChem CID: 706607

CALCULATED PROPERTIES

• Acid pKa: 4.4691796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1863577
• LogD (pH = 7.4): 1.4208486
• Log P: 4.2549806
• Molar Refractivity: 86.1858 cm^3
• Polarizability: 34.279125 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 4.391

Product Information

• Purity: 95%