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

• ChemBase ID: 264746
• Molecular Formular: C14H14F3N3O2
• Molecular Mass: 313.2750696
• Monoisotopic Mass: 313.10381136
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccccc1)C)OCC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2/c1-10-7-12(18-13(21)22-9-14(15,16)17)20(19-10)8-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,18,21)
• InChIKey: ONGXOUYTWKVICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483158
• PubChem SID: 164320656
• PubChem CID: 52908164

CALCULATED PROPERTIES

• Acid pKa: 13.768378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1579466
• LogD (pH = 7.4): 3.1583328
• Log P: 3.1583378
• Molar Refractivity: 85.3555 cm^3
• Polarizability: 27.062828 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.077

Product Information

• Purity: 95%