1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one

C12H14BrN4O+ — CID 67364902

IUPAC1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one
SMILESC[N+]12C=CN=CC1=C(N1CCC(=O)CC1)N=C2Br
InChIInChI=1S/C12H14BrN4O/c1-17-7-4-14-8-10(17)11(15-12(17)13)16-5-2-9(18)3-6-16/h4,7-8H,2-3,5-6H2,1H3/q+1
InChIKeyRGHFAGAUJXFMKK-UHFFFAOYSA-N
MW310.18 g/mol
LogP1.59
Rot. Bonds1

About 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one

1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one (PubChem CID 67364902) has the molecular formula C12H14BrN4O+ and a molecular weight of 310.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one
PubChem CID67364902
Molecular FormulaC12H14BrN4O+
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one
SMILESC[N+]12C=CN=CC1=C(N1CCC(=O)CC1)N=C2Br
InChIInChI=1S/C12H14BrN4O/c1-17-7-4-14-8-10(17)11(15-12(17)13)16-5-2-9(18)3-6-16/h4,7-8H,2-3,5-6H2,1H3/q+1
InChIKeyRGHFAGAUJXFMKK-UHFFFAOYSA-N
XLogP1.59
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one?
The IUPAC name of 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one (CID 67364902) is 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one.
What is the SMILES notation for 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one?
The canonical SMILES for 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one is C[N+]12C=CN=CC1=C(N1CCC(=O)CC1)N=C2Br.
What is the InChIKey of 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one?
The InChIKey is RGHFAGAUJXFMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN4O/c1-17-7-4-14-8-10(17)11(15-12(17)13)16-5-2-9(18)3-6-16/h4,7-8H,2-3,5-6H2,1H3/q+1.
What are the key properties of 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one?
1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one has a molecular weight of 310.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one is sourced from PubChem (CID 67364902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).