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

• ChemBase ID: 93260
• Molecular Formular: C8H9F3N2O2
• Molecular Mass: 222.1644696
• Monoisotopic Mass: 222.0616122
• SMILES: n1cc(c(n1C)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)C
• InChI: InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-12-13(2)6(5)8(9,10)11/h4H,3H2,1-2H3
• InChIKey: RQDQIVPSSDGXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: 4-(Ethoxycarbonyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole; Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97%

Database IDs

• CAS Number: 231285-86-2
• MDL Number: MFCD00277430
• PubChem SID: 162079945
• PubChem CID: 2737211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5592376
• LogD (pH = 7.4): 1.5592403
• Log P: 1.5592403
• Molar Refractivity: 57.5865 cm^3
• Polarizability: 16.65056 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C

Safety Information

• Storage Warning: Irritant