2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]carbamate

• ChemBase ID: 264738
• Molecular Formular: C15H16F3N3O2
• Molecular Mass: 327.3016496
• Monoisotopic Mass: 327.11946143
• SMILES: n1(nc(c(c1C)NC(=O)OCC(F)(F)F)C)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)c1ccc(cc1)C)OCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-9-4-6-12(7-5-9)21-11(3)13(10(2)20-21)19-14(22)23-8-15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22)
• InChIKey: QQBQASXVBJEZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]carbamate

Database IDs

• MDL Number: MFCD20501889
• PubChem SID: 164320648
• PubChem CID: 54592538

CALCULATED PROPERTIES

• Acid pKa: 11.8826065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7152288
• LogD (pH = 7.4): 3.7154977
• Log P: 3.715515
• Molar Refractivity: 81.1388 cm^3
• Polarizability: 29.415491 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%