1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride

• ChemBase ID: 62151
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: c1(S(=O)(=O)Cl)c(cnn1C)C
• Canonical SMILES: Cc1cnn(c1S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H7ClN2O2S/c1-4-3-7-8(2)5(4)11(6,9)10/h3H,1-2H3
• InChIKey: SAVUTYCQFZZSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride
• IUPAC Traditional name: 2,4-dimethylpyrazole-3-sulfonyl chloride
• Synonyms: 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride; 2,4-Dimethyl-2H-pyrazole-3-sulfonyl chloride

Database IDs

• CAS Number: 1174834-52-6
• MDL Number: MFCD12548023
• PubChem SID: 162027890
• PubChem CID: 45923672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9501201
• LogD (pH = 7.4): 0.9501213
• Log P: 0.9501213
• Molar Refractivity: 53.4501 cm^3
• Polarizability: 16.880255 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false