3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate

C11H12BrN5O2 — CID 71222653

IUPAC3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
SMILESN[N+]12C=CN=CC1=C(C1CCN(C(=O)[O-])C1)N=C2Br
InChIInChI=1S/C11H12BrN5O2/c12-10-15-9(7-1-3-16(6-7)11(18)19)8-5-14-2-4-17(8,10)13/h2,4-5,7H,1,3,6,13H2
InChIKeyHOFOBKRPBCEBMA-UHFFFAOYSA-N
MW326.15 g/mol
LogP-0.13
Rot. Bonds1

About 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate

3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate (PubChem CID 71222653) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
PubChem CID71222653
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
SMILESN[N+]12C=CN=CC1=C(C1CCN(C(=O)[O-])C1)N=C2Br
InChIInChI=1S/C11H12BrN5O2/c12-10-15-9(7-1-3-16(6-7)11(18)19)8-5-14-2-4-17(8,10)13/h2,4-5,7H,1,3,6,13H2
InChIKeyHOFOBKRPBCEBMA-UHFFFAOYSA-N
XLogP-0.13
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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
3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
CID 90283763
2-[3-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 67364024
[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 68710368
1-[4-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperazin-1-yl]ethanone;methanol
CID 71074953
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
4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389424
4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate
CID 67393988
4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387257
4-[4-amino-1-[(6S,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 90283305
4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 90283635
4-[4-amino-1-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283874

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate (CID 71222653) is 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate is N[N+]12C=CN=CC1=C(C1CCN(C(=O)[O-])C1)N=C2Br.
What is the InChIKey of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is HOFOBKRPBCEBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c12-10-15-9(7-1-3-16(6-7)11(18)19)8-5-14-2-4-17(8,10)13/h2,4-5,7H,1,3,6,13H2.
What are the key properties of 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 326.15 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71222653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).