ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 7476
• Molecular Formular: C13H10F4N2O2
• Molecular Mass: 302.2243128
• Monoisotopic Mass: 302.06784045
• SMILES: c1nn(c(c1C(=O)OCC)C(F)(F)F)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C13H10F4N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
• InChIKey: WTDWKMYSOQGLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: Ethyl 2-(4-fluorophenyl)-3-(trifluoromethyl)-pyrazole-4-carboxylate; Ethyl 2-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate 95%

Database IDs

• CAS Number: 175137-38-9
• MDL Number: MFCD00173869
• PubChem SID: 160970783
• PubChem CID: 2737186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3598998
• LogD (pH = 7.4): 3.3599007
• Log P: 3.3599007
• Molar Refractivity: 67.2612 cm^3
• Polarizability: 24.66278 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142°C/0.2mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%