1-methyl-1H-pyrazole-4-sulfonyl azide

• ChemBase ID: 270117
• Molecular Formular: C4H5N5O2S
• Molecular Mass: 187.1798
• Monoisotopic Mass: 187.01639543
• SMILES: S(=O)(=O)(c1cn(nc1)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NS(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C4H5N5O2S/c1-9-3-4(2-6-9)12(10,11)8-7-5/h2-3H,1H3
• InChIKey: IXTBTXRAFVECKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4-sulfonyl azide
• IUPAC Traditional name: 1-methylpyrazole-4-sulfonyl azide
• Synonyms: 1-methyl-1H-pyrazole-4-sulfonyl azide

Database IDs

• MDL Number: MFCD11632041
• PubChem SID: 164326027
• PubChem CID: 43286648

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46202648
• LogD (pH = 7.4): -0.46202442
• Log P: -0.34797874
• Molar Refractivity: 51.6764 cm^3
• Polarizability: 15.55496 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.031

Product Information

• Purity: 95%