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

• ChemBase ID: 99254
• Molecular Formular: C8H10F2N2O2
• Molecular Mass: 204.1740064
• Monoisotopic Mass: 204.07103401
• SMILES: n1cc(c(n1C)C(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)F)C
• InChI: InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-11-12(2)6(5)7(9)10/h4,7H,3H2,1-2H3
• InChIKey: AYCXDJXKBPZTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
• Synonyms: 5-(Difluoromethyl)-4-(ethoxycarbonyl)-1-methyl-1H-pyrazole; Ethyl 5-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate

Database IDs

• PubChem SID: 162105254
• PubChem CID: 45933751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0704759
• LogD (pH = 7.4): 1.0704799
• Log P: 1.0704799
• Molar Refractivity: 56.6968 cm^3
• Polarizability: 16.713575 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85°C

Safety Information

• Storage Warning: Flammable