ethyl 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

• ChemBase ID: 57619
• Molecular Formular: C9H10ClF3N2O2
• Molecular Mass: 270.6361096
• Monoisotopic Mass: 270.03828991
• SMILES: n1(c(c(c(n1)C(F)(F)F)Cl)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1C)Cl)C(F)(F)F
• InChI: InChI=1S/C9H10ClF3N2O2/c1-3-17-6(16)4-15-5(2)7(10)8(14-15)9(11,12)13/h3-4H2,1-2H3
• InChIKey: HUNTWKCKPLUKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
• Synonyms: Ethyl [4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetate

Database IDs

• MDL Number: MFCD01527957
• PubChem SID: 162062382
• PubChem CID: 757300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4490957
• LogD (pH = 7.4): 2.449096
• Log P: 2.449096
• Molar Refractivity: 66.1199 cm^3
• Polarizability: 20.485434 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false