1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethan-1-one

• ChemBase ID: 254133
• Molecular Formular: C12H10F3N3O
• Molecular Mass: 269.2225096
• Monoisotopic Mass: 269.07759662
• SMILES: n1(c(c(cn1)C(=O)C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)c1cnn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c1-7-10(8(2)19)6-17-18(7)11-4-3-9(5-16-11)12(13,14)15/h3-6H,1-2H3
• InChIKey: AHKLFJLIEVSRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl}ethanone
• Synonyms: 1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethanone

Database IDs

• MDL Number: MFCD09802071
• PubChem SID: 164310043
• PubChem CID: 17499424

CALCULATED PROPERTIES

• Acid pKa: 15.317827
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0708852
• LogD (pH = 7.4): 2.0709064
• Log P: 2.0709066
• Molar Refractivity: 64.1025 cm^3
• Polarizability: 22.571276 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%