3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one

C13H17N5O4 — CID 22969711

IUPAC3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one
SMILESCCC(C(C)=O)n1ccnc(NCc2no[n+]([O-])c2C)c1=O
InChIInChI=1S/C13H17N5O4/c1-4-11(9(3)19)17-6-5-14-12(13(17)20)15-7-10-8(2)18(21)22-16-10/h5-6,11H,4,7H2,1-3H3,(H,14,15)
InChIKeyVJJQUVXVJWUVIW-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.33
Rot. Bonds6

About 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one

3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one (PubChem CID 22969711) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one
PubChem CID22969711
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one
SMILESCCC(C(C)=O)n1ccnc(NCc2no[n+]([O-])c2C)c1=O
InChIInChI=1S/C13H17N5O4/c1-4-11(9(3)19)17-6-5-14-12(13(17)20)15-7-10-8(2)18(21)22-16-10/h5-6,11H,4,7H2,1-3H3,(H,14,15)
InChIKeyVJJQUVXVJWUVIW-UHFFFAOYSA-N
XLogP0.33
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one?
The IUPAC name of 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one (CID 22969711) is 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one.
What is the SMILES notation for 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one?
The canonical SMILES for 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one is CCC(C(C)=O)n1ccnc(NCc2no[n+]([O-])c2C)c1=O.
What is the InChIKey of 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one?
The InChIKey is VJJQUVXVJWUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-4-11(9(3)19)17-6-5-14-12(13(17)20)15-7-10-8(2)18(21)22-16-10/h5-6,11H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one?
3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one has a molecular weight of 307.31 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one is sourced from PubChem (CID 22969711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).