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

• ChemBase ID: 270700
• Molecular Formular: C7H8F2N2O2
• Molecular Mass: 190.1474264
• Monoisotopic Mass: 190.05538395
• SMILES: c1(c(C(=O)OCC)cn[nH]1)C(F)F
• Canonical SMILES: CCOC(=O)c1cn[nH]c1C(F)F
• InChI: InChI=1S/C7H8F2N2O2/c1-2-13-7(12)4-3-10-11-5(4)6(8)9/h3,6H,2H2,1H3,(H,10,11)
• InChIKey: XTHPZTBDQIWSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-(difluoromethyl)-2H-pyrazole-4-carboxylate
• Synonyms: ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD11045582
• PubChem SID: 164326610
• PubChem CID: 16726262

CALCULATED PROPERTIES

• Acid pKa: 7.222184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93884283
• LogD (pH = 7.4): 0.56353104
• Log P: 0.94680387
• Molar Refractivity: 41.4808 cm^3
• Polarizability: 14.996264 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%