ethyl 2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

• ChemBase ID: 60305
• Molecular Formular: C9H11F3N2O2
• Molecular Mass: 236.1910496
• Monoisotopic Mass: 236.07726226
• SMILES: n1(c(cc(n1)C(F)(F)F)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2/c1-3-16-8(15)5-14-6(2)4-7(13-14)9(10,11)12/h4H,3,5H2,1-2H3
• InChIKey: OYQJSLHHRPECLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
• Synonyms: 1-(2-Ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole; Ethyl [5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

Database IDs

• CAS Number: 299405-24-6
• MDL Number: MFCD00658793
• PubChem SID: 162026046
• PubChem CID: 667902

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8450484
• LogD (pH = 7.4): 1.8450513
• Log P: 1.8450513
• Molar Refractivity: 61.3151 cm^3
• Polarizability: 18.442293 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false