2,2,2-trifluoroethyl N-(1,3-dimethyl-1H-pyrazol-5-yl)carbamate

• ChemBase ID: 262753
• Molecular Formular: C8H10F3N3O2
• Molecular Mass: 237.1791096
• Monoisotopic Mass: 237.07251124
• SMILES: c1(n(nc(c1)C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1C)C)OCC(F)(F)F
• InChI: InChI=1S/C8H10F3N3O2/c1-5-3-6(14(2)13-5)12-7(15)16-4-8(9,10)11/h3H,4H2,1-2H3,(H,12,15)
• InChIKey: RBZORSUHNCCVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195872
• PubChem SID: 164318663
• PubChem CID: 45792150

CALCULATED PROPERTIES

• Acid pKa: 13.798065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4333986
• LogD (pH = 7.4): 1.4338588
• Log P: 1.4338648
• Molar Refractivity: 60.7429 cm^3
• Polarizability: 17.776543 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%