2-methylpyrazolo[1,5-a]pyrimidine-3-sulfonyl chloride

• ChemBase ID: 275183
• Molecular Formular: C7H6ClN3O2S
• Molecular Mass: 231.65944
• Monoisotopic Mass: 230.98692513
• SMILES: c1(c2n(nc1C)cccn2)S(=O)(=O)Cl
• Canonical SMILES: Cc1nn2c(c1S(=O)(=O)Cl)nccc2
• InChI: InChI=1S/C7H6ClN3O2S/c1-5-6(14(8,12)13)7-9-3-2-4-11(7)10-5/h2-4H,1H3
• InChIKey: KDSQRTBDWXIFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrazolo[1,5-a]pyrimidine-3-sulfonyl chloride
• IUPAC Traditional name: 2-methylpyrazolo[1,5-a]pyrimidine-3-sulfonyl chloride
• Synonyms: 2-methylpyrazolo[1,5-a]pyrimidine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD18839108
• PubChem SID: 164331093
• PubChem CID: 54593561

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7306371
• LogD (pH = 7.4): 0.7306457
• Log P: 0.73064584
• Molar Refractivity: 62.5593 cm^3
• Polarizability: 20.361872 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.222

Product Information

• Purity: 95%