2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine

C8H8N6O2S — CID 58009859

IUPAC2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine
SMILESCS(=O)(=O)n1ccc2nc(CN=[N+]=[N-])cnc21
InChIInChI=1S/C8H8N6O2S/c1-17(15,16)14-3-2-7-8(14)10-4-6(12-7)5-11-13-9/h2-4H,5H2,1H3
InChIKeyQCIGTWHEFWKOMI-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.05
Rot. Bonds3

About 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine

2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine (PubChem CID 58009859) has the molecular formula C8H8N6O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine
PubChem CID58009859
Molecular FormulaC8H8N6O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine
SMILESCS(=O)(=O)n1ccc2nc(CN=[N+]=[N-])cnc21
InChIInChI=1S/C8H8N6O2S/c1-17(15,16)14-3-2-7-8(14)10-4-6(12-7)5-11-13-9/h2-4H,5H2,1H3
InChIKeyQCIGTWHEFWKOMI-UHFFFAOYSA-N
XLogP1.05
TPSA113.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine?
The IUPAC name of 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine (CID 58009859) is 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine?
The canonical SMILES for 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine is CS(=O)(=O)n1ccc2nc(CN=[N+]=[N-])cnc21.
What is the InChIKey of 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine?
The InChIKey is QCIGTWHEFWKOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2S/c1-17(15,16)14-3-2-7-8(14)10-4-6(12-7)5-11-13-9/h2-4H,5H2,1H3.
What are the key properties of 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine?
2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine has a molecular weight of 252.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-methylsulfonylpyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 58009859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).