1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 241435
• Molecular Formular: C9H8ClN3O2S
• Molecular Mass: 257.69672
• Monoisotopic Mass: 257.00257519
• SMILES: S(=O)(=O)(c1cn(nc1)c1nccc(c1)C)Cl
• Canonical SMILES: Cc1ccnc(c1)n1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClN3O2S/c1-7-2-3-11-9(4-7)13-6-8(5-12-13)16(10,14)15/h2-6H,1H3
• InChIKey: LJQDVCAGCMBBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-(4-methylpyridin-2-yl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD16093570
• PubChem SID: 164297345
• PubChem CID: 61733263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8953545
• LogD (pH = 7.4): 1.8955711
• Log P: 1.8955739
• Molar Refractivity: 61.8117 cm^3
• Polarizability: 23.745142 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.356

Product Information

• Purity: 95%