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

• ChemBase ID: 264727
• Molecular Formular: C11H16F3N3O2
• Molecular Mass: 279.2588496
• Monoisotopic Mass: 279.11946143
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)OCC(F)(F)F
• InChI: InChI=1S/C11H16F3N3O2/c1-10(2,3)7-5-8(17(4)16-7)15-9(18)19-6-11(12,13)14/h5H,6H2,1-4H3,(H,15,18)
• InChIKey: MNCDKTOJODKTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381845
• PubChem SID: 164320637
• PubChem CID: 53616786

CALCULATED PROPERTIES

• Acid pKa: 13.789998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2331765
• LogD (pH = 7.4): 3.2333982
• Log P: 3.2334013
• Molar Refractivity: 74.4453 cm^3
• Polarizability: 23.121065 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%