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

• ChemBase ID: 53956
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1c(CCl)nn(c1C(=O)OC)C
• Canonical SMILES: Cn1nc(cc1C(=O)OC)CCl
• InChI: InChI=1S/C7H9ClN2O2/c1-10-6(7(11)12-2)3-5(4-8)9-10/h3H,4H2,1-2H3
• InChIKey: FEFQFCXMOGAZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chloromethyl)-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(chloromethyl)-2-methylpyrazole-3-carboxylate
• Synonyms: 5-Chloromethyl-2-methyl-2H-pyrazole-3-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD11845756
• PubChem SID: 162058719
• PubChem CID: 56832315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99329615
• LogD (pH = 7.4): 0.99329793
• Log P: 0.99329793
• Molar Refractivity: 56.2089 cm^3
• Polarizability: 17.112844 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

Product Information

• Purity: 95+%