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

• ChemBase ID: 234484
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cnccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-17(23)9-8-16-13-21(12-14-5-2-1-3-6-14)20-18(16)15-7-4-10-19-11-15/h1-11,13H,12H2,(H,22,23)/b9-8+
• InChIKey: OXIKLRTYAYRAOE-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357388
• PubChem SID: 164290394
• PubChem CID: 5940518

CALCULATED PROPERTIES

• Acid pKa: 3.5563526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6477016
• LogD (pH = 7.4): 1.5360893E-4
• Log P: 2.4242394
• Molar Refractivity: 99.1832 cm^3
• Polarizability: 34.42235 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.92

Product Information

• Purity: 95%