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

• ChemBase ID: 264709
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)OCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-9-7-11(17-12(20)21-8-13(14,15)16)19(18-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,20)
• InChIKey: VUCFIZIRJGWACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209536
• PubChem SID: 164320619
• PubChem CID: 47002265

CALCULATED PROPERTIES

• Acid pKa: 13.623438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0916398
• LogD (pH = 7.4): 3.0918207
• Log P: 3.0918233
• Molar Refractivity: 70.2012 cm^3
• Polarizability: 25.93675 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%