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

• ChemBase ID: 281322
• Molecular Formular: C13H11F3N2O
• Molecular Mass: 268.2344496
• Monoisotopic Mass: 268.08234764
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(=O)C(F)(F)F
• Canonical SMILES: Cc1nn(c(c1C(=O)C(F)(F)F)C)c1ccccc1
• InChI: InChI=1S/C13H11F3N2O/c1-8-11(12(19)13(14,15)16)9(2)18(17-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: BILREAOGAADGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441610
• PubChem SID: 180666853
• PubChem CID: 54595401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.079796
• LogD (pH = 7.4): 3.0799696
• Log P: 3.079972
• Molar Refractivity: 65.5739 cm^3
• Polarizability: 23.925293 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%