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

• ChemBase ID: 53065
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: n1(nc(cc1C(=O)Cl)C(=O)OC)C
• Canonical SMILES: Cn1nc(cc1C(=O)Cl)C(=O)OC
• InChI: InChI=1S/C7H7ClN2O3/c1-10-5(6(8)11)3-4(9-10)7(12)13-2/h3H,1-2H3
• InChIKey: YVLMOMAZTDZRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(carbonochloridoyl)-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(carbonochloridoyl)-1-methylpyrazole-3-carboxylate
• Synonyms: Methyl 5-(chlorocarbonyl)-1-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 203792-49-8
• MDL Number: MFCD03422909
• PubChem SID: 162057828
• PubChem CID: 19618154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7013468
• LogD (pH = 7.4): 0.7013468
• Log P: 0.7013468
• Molar Refractivity: 57.6069 cm^3
• Polarizability: 17.310022 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%