1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-sulfonyl chloride

• ChemBase ID: 242423
• Molecular Formular: C9H10ClN3O2S
• Molecular Mass: 259.7126
• Monoisotopic Mass: 259.01822526
• SMILES: S(=O)(=O)(c1cc2c(n(nc2)C(C)C)nc1)Cl
• Canonical SMILES: CC(n1ncc2c1ncc(c2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H10ClN3O2S/c1-6(2)13-9-7(4-12-13)3-8(5-11-9)16(10,14)15/h3-6H,1-2H3
• InChIKey: NDVHAUPVPOLGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-sulfonyl chloride
• IUPAC Traditional name: 1-isopropylpyrazolo[3,4-b]pyridine-5-sulfonyl chloride
• Synonyms: 1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578496
• PubChem SID: 164298333
• PubChem CID: 71757019

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2894446
• LogD (pH = 7.4): 1.2894592
• Log P: 1.2894593
• Molar Refractivity: 72.4464 cm^3
• Polarizability: 24.63525 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.617

Product Information

• Purity: 95%