1-tert-butyl-5-methyl-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 96748
• Molecular Formular: C16H18F3N3O2
• Molecular Mass: 341.3282296
• Monoisotopic Mass: 341.13511149
• SMILES: n1c(cc(n1C(C)(C)C)C)C(=O)Nc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=C(c1nn(c(c1)C)C(C)(C)C)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-10-8-13(21-22(10)15(2,3)4)14(23)20-11-6-5-7-12(9-11)24-16(17,18)19/h5-9H,1-4H3,(H,20,23)
• InChIKey: BWPJEOWGCVIJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-methyl-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
• Synonyms: 1-(tert-Butyl)-5-methyl-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD01765471
• PubChem SID: 162083397
• PubChem CID: 2782031

CALCULATED PROPERTIES

• Acid pKa: 10.239068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.563464
• LogD (pH = 7.4): 4.562876
• Log P: 4.5634737
• Molar Refractivity: 92.1485 cm^3
• Polarizability: 30.659365 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true