3,5-dimethyl-1H-pyrazole-4-sulfonyl azide

• ChemBase ID: 270172
• Molecular Formular: C5H7N5O2S
• Molecular Mass: 201.20638
• Monoisotopic Mass: 201.03204549
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NS(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C5H7N5O2S/c1-3-5(4(2)8-7-3)13(11,12)10-9-6/h1-2H3,(H,7,8)
• InChIKey: IDIKGKAANAICCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-4-sulfonyl azide
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazole-4-sulfonyl azide
• Synonyms: 3,5-dimethyl-1H-pyrazole-4-sulfonyl azide

Database IDs

• MDL Number: MFCD11632110
• PubChem SID: 164326082
• PubChem CID: 12873206

CALCULATED PROPERTIES

• Acid pKa: 7.9852715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2562949
• LogD (pH = 7.4): -0.35234195
• Log P: -0.14072332
• Molar Refractivity: 46.2016 cm^3
• Polarizability: 17.287874 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.491

Product Information

• Purity: 95%