1-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 276162
• Molecular Formular: C11H15F3N2O
• Molecular Mass: 248.2448096
• Monoisotopic Mass: 248.11364777
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)C(=O)C(F)(F)F
• Canonical SMILES: Cc1nn(c(c1C(=O)C(F)(F)F)C)C(C)(C)C
• InChI: InChI=1S/C11H15F3N2O/c1-6-8(9(17)11(12,13)14)7(2)16(15-6)10(3,4)5/h1-5H3
• InChIKey: IJRGGQPBKIMHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD19382059
• PubChem SID: 164332072
• PubChem CID: 54594035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4756136
• LogD (pH = 7.4): 2.4759686
• Log P: 2.4759731
• Molar Refractivity: 69.9212 cm^3
• Polarizability: 21.09025 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.318

Product Information

• Purity: 95%