3-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 820962
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCC(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c13-12(14,15)6-16-11(20)9-5-8(17-18-9)7-3-1-2-4-10(7)19/h1-5,19H,6H2,(H,16,20)(H,17,18)
• InChIKey: JZJYVCXAFAHFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813161
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9561361
• LogD (pH = 7.4): 1.9400574
• Log P: 1.9563539
• Molar Refractivity: 65.7932 cm^3
• Polarizability: 24.55908 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.6
• LOG S: -1.21
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4