4-chloro-1-methyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 56312
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1(n(ncc1Cl)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C5H4Cl2N2O/c1-9-4(5(7)10)3(6)2-8-9/h2H,1H3
• InChIKey: ZJUBRBFBPOSJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 4-chloro-2-methylpyrazole-3-carbonyl chloride
• Synonyms: 4-Chloro-1-methyl-1H-pyrazole-5-carbonyl chloride

Database IDs

• CAS Number: 157142-50-2
• MDL Number: MFCD03421434
• PubChem SID: 162061075
• PubChem CID: 45075971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1160632
• LogD (pH = 7.4): 1.1160642
• Log P: 1.1160642
• Molar Refractivity: 50.7584 cm^3
• Polarizability: 14.7802305 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false