2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile

C12H18N4O2 — CID 79091355

IUPAC2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H18N4O2/c1-2-3-9(6-13)11(17)15-4-5-16-10(8-15)7-14-12(16)18/h9-10H,2-5,7-8H2,1H3,(H,14,18)
InChIKeyCJSSFQUTEPZCRT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.16
Rot. Bonds3

About 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile

2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile (PubChem CID 79091355) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile.

Molecular Properties

Compound Name2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile
PubChem CID79091355
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H18N4O2/c1-2-3-9(6-13)11(17)15-4-5-16-10(8-15)7-14-12(16)18/h9-10H,2-5,7-8H2,1H3,(H,14,18)
InChIKeyCJSSFQUTEPZCRT-UHFFFAOYSA-N
XLogP0.16
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile?
The IUPAC name of 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile (CID 79091355) is 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile.
What is the SMILES notation for 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile?
The canonical SMILES for 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile is CCCC(C#N)C(=O)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile?
The InChIKey is CJSSFQUTEPZCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-2-3-9(6-13)11(17)15-4-5-16-10(8-15)7-14-12(16)18/h9-10H,2-5,7-8H2,1H3,(H,14,18).
What are the key properties of 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile?
2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile has a molecular weight of 250.30 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)pentanenitrile is sourced from PubChem (CID 79091355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).