3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 60434
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: c1(c(n(nc1C)C(C)C)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Cl)C)C(C)C
• InChI: InChI=1S/C8H13ClN2O2S/c1-5(2)11-7(4)8(6(3)10-11)14(9,12)13/h5H,1-4H3
• InChIKey: SQDVWKASBVFCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-isopropyl-3,5-dimethylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Isopropyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride; 3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12403822
• PubChem SID: 162026175
• PubChem CID: 54593633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4516184
• LogD (pH = 7.4): 1.451722
• Log P: 1.4517233
• Molar Refractivity: 68.0642 cm^3
• Polarizability: 22.246979 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%