1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone

C14H18BrN4O2+ — CID 67362735

IUPAC1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C2=C3C=NC=C[N+]3(C)C(Br)=N2)C1
InChIInChI=1S/C14H18BrN4O2/c1-19-6-4-16-7-11(19)13(17-14(19)15)10-3-5-18(8-10)12(20)9-21-2/h4,6-7,10H,3,5,8-9H2,1-2H3/q+1
InChIKeyJYWVFBMIRQLTNS-UHFFFAOYSA-N
MW354.23 g/mol
LogP1.46
Rot. Bonds3

About 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone

1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 67362735) has the molecular formula C14H18BrN4O2+ and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID67362735
Molecular FormulaC14H18BrN4O2+
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C2=C3C=NC=C[N+]3(C)C(Br)=N2)C1
InChIInChI=1S/C14H18BrN4O2/c1-19-6-4-16-7-11(19)13(17-14(19)15)10-3-5-18(8-10)12(20)9-21-2/h4,6-7,10H,3,5,8-9H2,1-2H3/q+1
InChIKeyJYWVFBMIRQLTNS-UHFFFAOYSA-N
XLogP1.46
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 51.46
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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Related Compounds

3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
CID 67364195
2-methoxy-1-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95817389
2-methoxy-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 145013525
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
4-[4-amino-1-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389161
4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 90311762
1-[3-(5-bromo-3-methylpyrazin-2-yl)oxypyrrolidin-1-yl]-2-methoxyethanone
CID 167350868
1-(3,4-dimethylpiperidin-1-yl)-2-methoxyethanone
CID 115871790
1-(3-amino-4-ethylpiperidin-1-yl)-2-methoxyethanone
CID 165440680
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
7-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6H-1,6-naphthyridin-5-one
CID 92610698
4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311621

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (CID 67362735) is 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(C2=C3C=NC=C[N+]3(C)C(Br)=N2)C1.
What is the InChIKey of 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is JYWVFBMIRQLTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN4O2/c1-19-6-4-16-7-11(19)13(17-14(19)15)10-3-5-18(8-10)12(20)9-21-2/h4,6-7,10H,3,5,8-9H2,1-2H3/q+1.
What are the key properties of 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 354.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 67362735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).