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

C13H16BrCl2N4O+ — CID 89252028

IUPAC1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane
SMILESC[N+]12C=CN=CC1=C(N1CCC(=O)CC1)N=C2Br.ClCCl
InChIInChI=1S/C12H14BrN4O.CH2Cl2/c1-17-7-4-14-8-10(17)11(15-12(17)13)16-5-2-9(18)3-6-16;2-1-3/h4,7-8H,2-3,5-6H2,1H3;1H2/q+1;
InChIKeyVDEXLSGTXYZOAC-UHFFFAOYSA-N
MW395.11 g/mol
LogP3.01
Rot. Bonds1

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

1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane (PubChem CID 89252028) has the molecular formula C13H16BrCl2N4O+ and a molecular weight of 395.11 g/mol. Its IUPAC name is 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane.

Molecular Properties

Compound Name1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane
PubChem CID89252028
Molecular FormulaC13H16BrCl2N4O+
Molecular Weight395.11 g/mol
Exact Mass392.99
IUPAC Name1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane
SMILESC[N+]12C=CN=CC1=C(N1CCC(=O)CC1)N=C2Br.ClCCl
InChIInChI=1S/C12H14BrN4O.CH2Cl2/c1-17-7-4-14-8-10(17)11(15-12(17)13)16-5-2-9(18)3-6-16;2-1-3/h4,7-8H,2-3,5-6H2,1H3;1H2/q+1;
InChIKeyVDEXLSGTXYZOAC-UHFFFAOYSA-N
XLogP3.01
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.11
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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;dichloromethane?
The IUPAC name of 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane (CID 89252028) is 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane.
What is the SMILES notation for 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane?
The canonical SMILES for 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane is C[N+]12C=CN=CC1=C(N1CCC(=O)CC1)N=C2Br.ClCCl.
What is the InChIKey of 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane?
The InChIKey is VDEXLSGTXYZOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN4O.CH2Cl2/c1-17-7-4-14-8-10(17)11(15-12(17)13)16-5-2-9(18)3-6-16;2-1-3/h4,7-8H,2-3,5-6H2,1H3;1H2/q+1;.
What are the key properties of 1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane?
1-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperidin-4-one;dichloromethane has a molecular weight of 395.11 g/mol, XLogP of 3.01, 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;dichloromethane is sourced from PubChem (CID 89252028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).