ethyl 3-(chloromethyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 802182
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: [nH]1nc(cc1C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)CCl
• InChI: InChI=1S/C7H9ClN2O2/c1-2-12-7(11)6-3-5(4-8)9-10-6/h3H,2,4H2,1H3,(H,9,10)
• InChIKey: HEQNGZJVFSUYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(chloromethyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)-2H-pyrazole-3-carboxylate
• Synonyms: ETHYL 3-(CHLOROMETHYL)-1H-PYRAZOLE-5-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 8.085243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2253278
• LogD (pH = 7.4): 1.1471167
• Log P: 1.2264298
• Molar Refractivity: 45.7415 cm^3
• Polarizability: 17.187218 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%