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

C15H18N4O — CID 79091874

IUPAC3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C15H18N4O/c16-7-6-14(12-4-2-1-3-5-12)18-8-9-19-13(11-18)10-17-15(19)20/h1-5,13-14H,6,8-11H2,(H,17,20)
InChIKeyKKFMSGKWZSCPSV-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.35
Rot. Bonds3

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

3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile (PubChem CID 79091874) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile
PubChem CID79091874
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C15H18N4O/c16-7-6-14(12-4-2-1-3-5-12)18-8-9-19-13(11-18)10-17-15(19)20/h1-5,13-14H,6,8-11H2,(H,17,20)
InChIKeyKKFMSGKWZSCPSV-UHFFFAOYSA-N
XLogP1.35
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile (CID 79091874) is 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile is N#CCC(c1ccccc1)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile?
The InChIKey is KKFMSGKWZSCPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c16-7-6-14(12-4-2-1-3-5-12)18-8-9-19-13(11-18)10-17-15(19)20/h1-5,13-14H,6,8-11H2,(H,17,20).
What are the key properties of 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile?
3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile has a molecular weight of 270.34 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 79091874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).