3-methyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 19269
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(S(=O)(=O)Cl)cn(nc1C)C(C)C
• Canonical SMILES: Cc1nn(cc1S(=O)(=O)Cl)C(C)C
• InChI: InChI=1S/C7H11ClN2O2S/c1-5(2)10-4-7(6(3)9-10)13(8,11)12/h4-5H,1-3H3
• InChIKey: OEMNIZAEFGZSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-isopropyl-3-methylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Isopropyl-3-methyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 1006453-71-9
• MDL Number: MFCD06805443
• PubChem SID: 160982576
• PubChem CID: 19620090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2521353
• LogD (pH = 7.4): 1.2521617
• Log P: 1.2521621
• Molar Refractivity: 62.9145 cm^3
• Polarizability: 20.499685 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false