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

• ChemBase ID: 57653
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1(c(ccn1)C(=O)OC)CCl
• Canonical SMILES: COC(=O)c1ccnn1CCl
• InChI: InChI=1S/C6H7ClN2O2/c1-11-6(10)5-2-3-8-9(5)4-7/h2-3H,4H2,1H3
• InChIKey: YJAPJBQYSZBBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(chloromethyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)pyrazole-3-carboxylate
• Synonyms: Methyl 1-(chloromethyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD04969151
• PubChem SID: 162062416
• PubChem CID: 7017470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9383369
• LogD (pH = 7.4): 0.93834084
• Log P: 0.9383409
• Molar Refractivity: 51.5036 cm^3
• Polarizability: 15.378936 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