5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde

C8H7N3O3S — CID 58009776

IUPAC5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde
SMILESCS(=O)(=O)n1ccc2nc(C=O)cnc21
InChIInChI=1S/C8H7N3O3S/c1-15(13,14)11-3-2-7-8(11)9-4-6(5-12)10-7/h2-5H,1H3
InChIKeyGPOUOIFHHKULBV-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.05
Rot. Bonds2

About 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde

5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde (PubChem CID 58009776) has the molecular formula C8H7N3O3S and a molecular weight of 225.23 g/mol. Its IUPAC name is 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde
PubChem CID58009776
Molecular FormulaC8H7N3O3S
Molecular Weight225.23 g/mol
Exact Mass225.02
IUPAC Name5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde
SMILESCS(=O)(=O)n1ccc2nc(C=O)cnc21
InChIInChI=1S/C8H7N3O3S/c1-15(13,14)11-3-2-7-8(11)9-4-6(5-12)10-7/h2-5H,1H3
InChIKeyGPOUOIFHHKULBV-UHFFFAOYSA-N
XLogP0.05
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
The IUPAC name of 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde (CID 58009776) is 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde.
What is the SMILES notation for 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
The canonical SMILES for 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde is CS(=O)(=O)n1ccc2nc(C=O)cnc21.
What is the InChIKey of 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
The InChIKey is GPOUOIFHHKULBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S/c1-15(13,14)11-3-2-7-8(11)9-4-6(5-12)10-7/h2-5H,1H3.
What are the key properties of 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde?
5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde has a molecular weight of 225.23 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylpyrrolo[2,3-b]pyrazine-2-carbaldehyde is sourced from PubChem (CID 58009776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).