3-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 781017
• Molecular Formular: C15H14F3N3O3
• Molecular Mass: 341.2851696
• Monoisotopic Mass: 341.09872598
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)CNC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C15H14F3N3O3/c1-8(22)11-6-12(21-20-11)14(24)19-7-13(23)9-2-4-10(5-3-9)15(16,17)18/h2-6,13,23H,7H2,1H3,(H,19,24)(H,20,21)
• InChIKey: QJJBNFPXPHHPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.864727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1854062
• LogD (pH = 7.4): 1.0627875
• Log P: 1.1872318
• Molar Refractivity: 80.1776 cm^3
• Polarizability: 28.921215 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.31
• LOG S: -2.73
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6