3-methyl-1-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 355290
• Molecular Formular: C10H14F3N3O
• Molecular Mass: 249.2328696
• Monoisotopic Mass: 249.10889674
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC(F)(F)F
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C10H14F3N3O/c1-3-4-16-5-8(7(2)15-16)9(17)14-6-10(11,12)13/h5H,3-4,6H2,1-2H3,(H,14,17)
• InChIKey: VYAIKPSPPLHXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-methyl-1-propyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
• Synonyms: 3-methyl-1-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3729925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4410836
• LogD (pH = 7.4): 1.4412168
• Log P: 1.441219
• Molar Refractivity: 68.2507 cm^3
• Polarizability: 20.367195 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -2.77
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5