1-ethyl-3-nitro-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 260493
• Molecular Formular: C5H6ClN3O4S
• Molecular Mass: 239.63684
• Monoisotopic Mass: 238.97675437
• SMILES: c1(c(S(=O)(=O)Cl)cn(n1)CC)[N+](=O)[O-]
• Canonical SMILES: CCn1cc(c(n1)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C5H6ClN3O4S/c1-2-8-3-4(14(6,12)13)5(7-8)9(10)11/h3H,2H2,1H3
• InChIKey: LCBABZOHESRHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-nitro-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-ethyl-3-nitropyrazole-4-sulfonyl chloride
• Synonyms: 1-ethyl-3-nitro-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD22421918
• PubChem SID: 164316403
• PubChem CID: 71758709

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2386585
• LogD (pH = 7.4): 1.2386585
• Log P: 1.2386585
• Molar Refractivity: 61.5424 cm^3
• Polarizability: 19.06913 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): -0.979

Product Information

• Purity: 95%