5-chloro-1-methyl-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 95747
• Molecular Formular: C13H8ClF6N3O
• Molecular Mass: 371.6655392
• Monoisotopic Mass: 371.02600889
• SMILES: n1c(c(c(n1C)Cl)C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H8ClF6N3O/c1-23-10(14)8(9(22-23)13(18,19)20)11(24)21-7-4-2-6(3-5-7)12(15,16)17/h2-5H,1H3,(H,21,24)
• InChIKey: ARNKONOSMZFURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-chloro-1-methyl-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• Synonyms: N4-[4-(trifluoromethyl)phenyl]-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD00219057
• PubChem SID: 162082396
• PubChem CID: 2780329

CALCULATED PROPERTIES

• Acid pKa: 10.009783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9535804
• LogD (pH = 7.4): 3.9525812
• Log P: 3.9535933
• Molar Refractivity: 86.8762 cm^3
• Polarizability: 26.341074 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true