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

• ChemBase ID: 228901
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: n1n(cc(c1c1cnccc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C17H13N3O2/c21-16(22)9-8-14-12-20(15-6-2-1-3-7-15)19-17(14)13-5-4-10-18-11-13/h1-12H,(H,21,22)/b9-8+
• InChIKey: XHJHXGWFQOOZDL-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02705848
• PubChem SID: 164284811
• PubChem CID: 2319449

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6493976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6963412
• LogD (pH = 7.4): 0.013211196
• Log P: 2.4217129
• Molar Refractivity: 84.0289 cm^3
• Polarizability: 33.352787 Å^3
• Polar Surface Area: 68.01 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.091

Product Information

• Purity: 95%