4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile

C15H15F3N4O — CID 58855867

IUPAC4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12CNCCN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H15F3N4O/c1-14-8-20-4-5-22(14)13(23)21(9-14)11-3-2-10(7-19)12(6-11)15(16,17)18/h2-3,6,20H,4-5,8-9H2,1H3/t14-/m0/s1
InChIKeySSDYZLNYXMIURJ-AWEZNQCLSA-N
MW324.31 g/mol
LogP2.18
Rot. Bonds1

About 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58855867) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58855867
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12CNCCN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H15F3N4O/c1-14-8-20-4-5-22(14)13(23)21(9-14)11-3-2-10(7-19)12(6-11)15(16,17)18/h2-3,6,20H,4-5,8-9H2,1H3/t14-/m0/s1
InChIKeySSDYZLNYXMIURJ-AWEZNQCLSA-N
XLogP2.18
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

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4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
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4-(8-methyl-2-methylidene-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58855867) is 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12CNCCN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2.
What is the InChIKey of 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SSDYZLNYXMIURJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-14-8-20-4-5-22(14)13(23)21(9-14)11-3-2-10(7-19)12(6-11)15(16,17)18/h2-3,6,20H,4-5,8-9H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 324.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58855867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).