ethyl 2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-2-oxoacetate

• ChemBase ID: 250821
• Molecular Formular: C16H15F3N2O3
• Molecular Mass: 340.2971096
• Monoisotopic Mass: 340.10347701
• SMILES: c1(c(n(nc1C)c1cc(C(F)(F)F)ccc1)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c(C)nn(c1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c1-4-24-15(23)14(22)13-9(2)20-21(10(13)3)12-7-5-6-11(8-12)16(17,18)19/h5-8H,4H2,1-3H3
• InChIKey: RCYWSYKLJDKNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-2-oxoacetate
• IUPAC Traditional name: ethyl 2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl}-2-oxoacetate
• Synonyms: ethyl {3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}(oxo)acetate

Database IDs

• MDL Number: MFCD07690491
• PubChem SID: 164306731
• PubChem CID: 7131542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5209465
• LogD (pH = 7.4): 3.521119
• Log P: 3.5211213
• Molar Refractivity: 81.85 cm^3
• Polarizability: 30.275246 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 4.022

Product Information

• Purity: 95%