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

• ChemBase ID: 266793
• Molecular Formular: C11H16F3N3O2
• Molecular Mass: 279.2588496
• Monoisotopic Mass: 279.11946143
• SMILES: n1(nc(c(c1C)NC(=O)OCC(F)(F)F)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)OCC(F)(F)F
• InChI: InChI=1S/C11H16F3N3O2/c1-6(2)17-8(4)9(7(3)16-17)15-10(18)19-5-11(12,13)14/h6H,5H2,1-4H3,(H,15,18)
• InChIKey: XZQNXIXBTCTUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13611096
• PubChem SID: 164322703
• PubChem CID: 45835096

CALCULATED PROPERTIES

• Acid pKa: 11.907605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.316888
• LogD (pH = 7.4): 2.3174973
• Log P: 2.317518
• Molar Refractivity: 75.8067 cm^3
• Polarizability: 23.05225 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.106

Product Information

• Purity: 95%