3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile

C13H14N4O — CID 68711694

IUPAC3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile
SMILESN#Cc1cccc(N2CC3CNCCN3C2=O)c1
InChIInChI=1S/C13H14N4O/c14-7-10-2-1-3-11(6-10)17-9-12-8-15-4-5-16(12)13(17)18/h1-3,6,12,15H,4-5,8-9H2
InChIKeyXPDMHMGHPFSLQC-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.77
Rot. Bonds1

About 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile

3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile (PubChem CID 68711694) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile
PubChem CID68711694
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile
SMILESN#Cc1cccc(N2CC3CNCCN3C2=O)c1
InChIInChI=1S/C13H14N4O/c14-7-10-2-1-3-11(6-10)17-9-12-8-15-4-5-16(12)13(17)18/h1-3,6,12,15H,4-5,8-9H2
InChIKeyXPDMHMGHPFSLQC-UHFFFAOYSA-N
XLogP0.77
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile
CID 137385727
2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 117002061
2-(3-fluoro-5-hydroxyphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 137385829
2-[4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)phenyl]acetic acid
CID 155089818
2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid
CID 154967241
4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 137385803
3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile
CID 144537942
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
CID 63789453
1-(3-chlorophenyl)-3-[(3R)-piperidin-3-yl]imidazolidin-2-one
CID 118115135
1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid
CID 137385806
3-[2-[(6R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]ethynyl]benzonitrile
CID 69251074
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile?
The IUPAC name of 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile (CID 68711694) is 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile.
What is the SMILES notation for 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile?
The canonical SMILES for 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile is N#Cc1cccc(N2CC3CNCCN3C2=O)c1.
What is the InChIKey of 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile?
The InChIKey is XPDMHMGHPFSLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-7-10-2-1-3-11(6-10)17-9-12-8-15-4-5-16(12)13(17)18/h1-3,6,12,15H,4-5,8-9H2.
What are the key properties of 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile?
3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile is sourced from PubChem (CID 68711694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).