N-tert-butyl-3-(trifluoromethyl)-1H-pyrazole-1-carboxamide

• ChemBase ID: 95787
• Molecular Formular: C9H12F3N3O
• Molecular Mass: 235.2062896
• Monoisotopic Mass: 235.09324668
• SMILES: n1c(C(F)(F)F)ccn1C(=O)NC(C)(C)C
• Canonical SMILES: O=C(n1ccc(n1)C(F)(F)F)NC(C)(C)C
• InChI: InChI=1S/C9H12F3N3O/c1-8(2,3)13-7(16)15-5-4-6(14-15)9(10,11)12/h4-5H,1-3H3,(H,13,16)
• InChIKey: BWLHZWJXKZRBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-(trifluoromethyl)-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide
• Synonyms: N1-(tert-butyl)-3-(trifluoromethyl)-1H-pyrazole-1-carboxamide

Database IDs

• MDL Number: MFCD00179859
• PubChem SID: 162082436
• PubChem CID: 2780397

CALCULATED PROPERTIES

• Acid pKa: 16.004776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.805028
• LogD (pH = 7.4): 1.805028
• Log P: 1.805028
• Molar Refractivity: 51.9964 cm^3
• Polarizability: 18.879005 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true