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

• ChemBase ID: 60320
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1(ccc(n1)C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)c1ccn(n1)CCl
• InChI: InChI=1S/C7H9ClN2O2/c1-2-12-7(11)6-3-4-10(5-8)9-6/h3-4H,2,5H2,1H3
• InChIKey: SNNAODJSPFJDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(chloromethyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(chloromethyl)pyrazole-3-carboxylate
• Synonyms: Ethyl 1-(chloromethyl)-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD03423396
• PubChem SID: 162026061
• PubChem CID: 19618222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5609978
• LogD (pH = 7.4): 1.5609981
• Log P: 1.5609981
• Molar Refractivity: 56.0027 cm^3
• Polarizability: 17.196173 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false