1-methyl-3-nitro-1H-pyrazole-4-sulfonamide

• ChemBase ID: 259960
• Molecular Formular: C4H6N4O4S
• Molecular Mass: 206.17984
• Monoisotopic Mass: 206.01097569
• SMILES: c1(c(S(=O)(=O)N)cn(n1)C)[N+](=O)[O-]
• Canonical SMILES: Cn1cc(c(n1)[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C4H6N4O4S/c1-7-2-3(13(5,11)12)4(6-7)8(9)10/h2H,1H3,(H2,5,11,12)
• InChIKey: OKQYRCQGLCTMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197081
• PubChem SID: 164315870
• PubChem CID: 45791469

CALCULATED PROPERTIES

• Acid pKa: 7.993766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45965376
• LogD (pH = 7.4): -0.5445627
• Log P: -0.45842165
• Molar Refractivity: 54.7575 cm^3
• Polarizability: 16.446745 Å^3
• Polar Surface Area: 123.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.18

Product Information

• Purity: 95%