ethyl 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 53967
• Molecular Formular: C8H8ClF3N2O2
• Molecular Mass: 256.6095296
• Monoisotopic Mass: 256.02263985
• SMILES: c1(C(=O)OCC)c(C(F)(F)F)nn(c1Cl)C
• Canonical SMILES: CCOC(=O)c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C8H8ClF3N2O2/c1-3-16-7(15)4-5(8(10,11)12)13-14(2)6(4)9/h3H2,1-2H3
• InChIKey: BWBQVJHFSINUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: 5-Chloro-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD06204419
• PubChem SID: 162058730
• PubChem CID: 21810483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3441448
• LogD (pH = 7.4): 2.3441448
• Log P: 2.3441448
• Molar Refractivity: 62.1429 cm^3
• Polarizability: 18.71195 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%