1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide

C9H11BrN4O2S — CID 83093269

IUPAC1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide
SMILESCc1nn(C)c2ncc(NS(=O)(=O)CBr)cc12
InChIInChI=1S/C9H11BrN4O2S/c1-6-8-3-7(13-17(15,16)5-10)4-11-9(8)14(2)12-6/h3-4,13H,5H2,1-2H3
InChIKeyZSUSXSUZJSDFIZ-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.37
Rot. Bonds3

About 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide

1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide (PubChem CID 83093269) has the molecular formula C9H11BrN4O2S and a molecular weight of 319.18 g/mol. Its IUPAC name is 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide
PubChem CID83093269
Molecular FormulaC9H11BrN4O2S
Molecular Weight319.18 g/mol
Exact Mass317.98
IUPAC Name1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide
SMILESCc1nn(C)c2ncc(NS(=O)(=O)CBr)cc12
InChIInChI=1S/C9H11BrN4O2S/c1-6-8-3-7(13-17(15,16)5-10)4-11-9(8)14(2)12-6/h3-4,13H,5H2,1-2H3
InChIKeyZSUSXSUZJSDFIZ-UHFFFAOYSA-N
XLogP1.37
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide (CID 83093269) is 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide is Cc1nn(C)c2ncc(NS(=O)(=O)CBr)cc12.
What is the InChIKey of 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide?
The InChIKey is ZSUSXSUZJSDFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2S/c1-6-8-3-7(13-17(15,16)5-10)4-11-9(8)14(2)12-6/h3-4,13H,5H2,1-2H3.
What are the key properties of 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide?
1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide has a molecular weight of 319.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methanesulfonamide is sourced from PubChem (CID 83093269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).