1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 30813
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(S(=O)(=O)Cl)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H11ClN2O2S/c1-4-10-6(3)7(5(2)9-10)13(8,11)12/h4H2,1-3H3
• InChIKey: RQCJMZFSOMFEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-ethyl-3,5-dimethylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD05667189
• PubChem SID: 160994120
• PubChem CID: 17024786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0350363
• LogD (pH = 7.4): 1.035147
• Log P: 1.0351484
• Molar Refractivity: 63.6454 cm^3
• Polarizability: 20.427803 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): -0.648

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%