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

• ChemBase ID: 813348
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: [nH]1ncc(c1CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn[nH]c1CCl
• InChI: InChI=1S/C7H9ClN2O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: SJOBUQJQZHZTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-(chloromethyl)-2H-pyrazole-4-carboxylate
• Synonyms: ETHYL 5-CHLORO-METHYL PYRAZOLE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 8.25786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.14421
• LogD (pH = 7.4): 1.0900111
• Log P: 1.1449579
• Molar Refractivity: 46.2637 cm^3
• Polarizability: 17.185133 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%