6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine

C12H11BrN4O2S — CID 86706275

IUPAC6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine
SMILESCn1cc(-c2cc3cnc(Br)cc3n2S(C)(=O)=O)cn1
InChIInChI=1S/C12H11BrN4O2S/c1-16-7-9(6-15-16)10-3-8-5-14-12(13)4-11(8)17(10)20(2,18)19/h3-7H,1-2H3
InChIKeyNDZUOPRTGJTPFU-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.01
Rot. Bonds2

About 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine

6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine (PubChem CID 86706275) has the molecular formula C12H11BrN4O2S and a molecular weight of 355.22 g/mol. Its IUPAC name is 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine
PubChem CID86706275
Molecular FormulaC12H11BrN4O2S
Molecular Weight355.22 g/mol
Exact Mass353.98
IUPAC Name6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine
SMILESCn1cc(-c2cc3cnc(Br)cc3n2S(C)(=O)=O)cn1
InChIInChI=1S/C12H11BrN4O2S/c1-16-7-9(6-15-16)10-3-8-5-14-12(13)4-11(8)17(10)20(2,18)19/h3-7H,1-2H3
InChIKeyNDZUOPRTGJTPFU-UHFFFAOYSA-N
XLogP2.01
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine?
The IUPAC name of 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine (CID 86706275) is 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine.
What is the SMILES notation for 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine?
The canonical SMILES for 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine is Cn1cc(-c2cc3cnc(Br)cc3n2S(C)(=O)=O)cn1.
What is the InChIKey of 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine?
The InChIKey is NDZUOPRTGJTPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2S/c1-16-7-9(6-15-16)10-3-8-5-14-12(13)4-11(8)17(10)20(2,18)19/h3-7H,1-2H3.
What are the key properties of 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine?
6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine has a molecular weight of 355.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine is sourced from PubChem (CID 86706275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).