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

• ChemBase ID: 260492
• Molecular Formular: C4H4ClN3O4S
• Molecular Mass: 225.61026
• Monoisotopic Mass: 224.9611043
• SMILES: c1(c(S(=O)(=O)Cl)cn(n1)C)[N+](=O)[O-]
• Canonical SMILES: Cn1cc(c(n1)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C4H4ClN3O4S/c1-7-2-3(13(5,11)12)4(6-7)8(9)10/h2H,1H3
• InChIKey: ZMXBXTKWTPWLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421917
• PubChem SID: 164316402
• PubChem CID: 71758708

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8818506
• LogD (pH = 7.4): 0.8818506
• Log P: 0.8818506
• Molar Refractivity: 56.7938 cm^3
• Polarizability: 17.284304 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): -1.508

Product Information

• Purity: 95%