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

• ChemBase ID: 95780
• Molecular Formular: C12H9ClF3N3O2
• Molecular Mass: 319.6669696
• Monoisotopic Mass: 319.03353888
• SMILES: n1cc(c(n1C)Cl)C(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1Cl)C)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3O2/c1-19-10(13)9(6-17-19)11(20)18-7-2-4-8(5-3-7)21-12(14,15)16/h2-6H,1H3,(H,18,20)
• InChIKey: QZOYEVQBZWSRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089686
• PubChem SID: 162082429
• PubChem CID: 2780380

CALCULATED PROPERTIES

• Acid pKa: 10.512159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.243148
• LogD (pH = 7.4): 3.2428389
• Log P: 3.2431576
• Molar Refractivity: 78.3711 cm^3
• Polarizability: 25.542126 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true