5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 279030
• Molecular Formular: C9H8ClN3O2S
• Molecular Mass: 257.69672
• Monoisotopic Mass: 257.00257519
• SMILES: c1(S(=O)(=O)Cl)c(n(nc1)c1ncccc1)C
• Canonical SMILES: Cc1n(ncc1S(=O)(=O)Cl)c1ccccn1
• InChI: InChI=1S/C9H8ClN3O2S/c1-7-8(16(10,14)15)6-12-13(7)9-4-2-3-5-11-9/h2-6H,1H3
• InChIKey: PZCFGABYLJCQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-1-(pyridin-2-yl)pyrazole-4-sulfonyl chloride
• Synonyms: 5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD16042740
• PubChem SID: 164334940
• PubChem CID: 54595105

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5816901
• LogD (pH = 7.4): 1.5817134
• Log P: 1.5817138
• Molar Refractivity: 61.9202 cm^3
• Polarizability: 23.745832 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -0.586

Product Information

• Purity: 95%