2,2,2-trifluoroethyl N-[1-(2-cyanoethyl)-3-methyl-1H-pyrazol-5-yl]carbamate

• ChemBase ID: 264717
• Molecular Formular: C10H11F3N4O2
• Molecular Mass: 276.2151496
• Monoisotopic Mass: 276.08341027
• SMILES: c1(n(nc(c1)C)CCC#N)NC(=O)OCC(F)(F)F
• Canonical SMILES: N#CCCn1nc(cc1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C10H11F3N4O2/c1-7-5-8(17(16-7)4-2-3-14)15-9(18)19-6-10(11,12)13/h5H,2,4,6H2,1H3,(H,15,18)
• InChIKey: FCAKUKDOYOUAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[1-(2-cyanoethyl)-3-methyl-1H-pyrazol-5-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[1-(2-cyanoethyl)-3-methyl-1H-pyrazol-5-yl]carbamate

Database IDs

• MDL Number: MFCD17167106
• PubChem SID: 164320627
• PubChem CID: 50987764

CALCULATED PROPERTIES

• Acid pKa: 13.782158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2063856
• LogD (pH = 7.4): 1.2068042
• Log P: 1.2068098
• Molar Refractivity: 70.5062 cm^3
• Polarizability: 21.365982 Å^3
• Polar Surface Area: 79.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%