1-[3-(azidomethyl)pyrazin-2-yl]ethanone

C7H7N5O — CID 90194934

IUPAC1-[3-(azidomethyl)pyrazin-2-yl]ethanone
SMILESCC(=O)c1nccnc1CN=[N+]=[N-]
InChIInChI=1S/C7H7N5O/c1-5(13)7-6(4-11-12-8)9-2-3-10-7/h2-3H,4H2,1H3
InChIKeyPQJSNVZGYOKUPJ-UHFFFAOYSA-N
MW177.17 g/mol
LogP1.49
Rot. Bonds3

About 1-[3-(azidomethyl)pyrazin-2-yl]ethanone

1-[3-(azidomethyl)pyrazin-2-yl]ethanone (PubChem CID 90194934) has the molecular formula C7H7N5O and a molecular weight of 177.17 g/mol. Its IUPAC name is 1-[3-(azidomethyl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(azidomethyl)pyrazin-2-yl]ethanone
PubChem CID90194934
Molecular FormulaC7H7N5O
Molecular Weight177.17 g/mol
Exact Mass177.07
IUPAC Name1-[3-(azidomethyl)pyrazin-2-yl]ethanone
SMILESCC(=O)c1nccnc1CN=[N+]=[N-]
InChIInChI=1S/C7H7N5O/c1-5(13)7-6(4-11-12-8)9-2-3-10-7/h2-3H,4H2,1H3
InChIKeyPQJSNVZGYOKUPJ-UHFFFAOYSA-N
XLogP1.49
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-(azidomethyl)pyrazin-2-yl]ethanone?
The IUPAC name of 1-[3-(azidomethyl)pyrazin-2-yl]ethanone (CID 90194934) is 1-[3-(azidomethyl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[3-(azidomethyl)pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[3-(azidomethyl)pyrazin-2-yl]ethanone is CC(=O)c1nccnc1CN=[N+]=[N-].
What is the InChIKey of 1-[3-(azidomethyl)pyrazin-2-yl]ethanone?
The InChIKey is PQJSNVZGYOKUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O/c1-5(13)7-6(4-11-12-8)9-2-3-10-7/h2-3H,4H2,1H3.
What are the key properties of 1-[3-(azidomethyl)pyrazin-2-yl]ethanone?
1-[3-(azidomethyl)pyrazin-2-yl]ethanone has a molecular weight of 177.17 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azidomethyl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 90194934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).