potassium 3-[1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl]prop-2-enoate

• ChemBase ID: 248543
• Molecular Formular: C17H12KN3O2
• Molecular Mass: 329.39438
• Monoisotopic Mass: 329.05665832
• SMILES: n1n(cc(c1c1cnccc1)/C=C/C(=O)[O-])c1ccccc1.[K+]
• Canonical SMILES: [O-]C(=O)/C=C/c1cn(nc1c1cccnc1)c1ccccc1.[K+]
• InChI: InChI=1S/C17H13N3O2.K/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);/q;+1/p-1
• InChIKey: WVWCTDCWRWTLEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-[1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl]prop-2-enoate
• IUPAC Traditional name: potassium 3-[1-phenyl-3-(pyridin-3-yl)pyrazol-4-yl]prop-2-enoate
• Synonyms: potassium 3-[1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl]prop-2-enoate

Database IDs

• PubChem SID: 164304453
• PubChem CID: 71758519

CALCULATED PROPERTIES

• Acid pKa: 3.7756999
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8659884
• LogD (pH = 7.4): 0.1451713
• Log P: 2.501818
• Molar Refractivity: 94.866 cm^3
• Polarizability: 33.247147 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.877

Product Information

• Purity: 95%