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

• ChemBase ID: 57654
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1c(ccn1CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CCl
• InChI: InChI=1S/C6H7ClN2O2/c1-11-6(10)5-2-3-9(4-7)8-5/h2-3H,4H2,1H3
• InChIKey: PZVAPYGLDKEHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(chloromethyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-(chloromethyl)pyrazole-3-carboxylate
• Synonyms: Methyl 1-(chloromethyl)-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD03423395
• PubChem SID: 162062417
• PubChem CID: 3894511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2041899
• LogD (pH = 7.4): 1.2041901
• Log P: 1.2041901
• Molar Refractivity: 51.2541 cm^3
• Polarizability: 15.382196 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false