1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one

C12H13N3O2 — CID 177230595

IUPAC1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCn2c(C(C)=O)cnc2C1
InChIInChI=1S/C12H13N3O2/c1-3-4-12(17)14-5-6-15-10(9(2)16)7-13-11(15)8-14/h7H,5-6,8H2,1-2H3
InChIKeyILFXNGCXEQYRDN-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.45
Rot. Bonds1

About 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one

1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one (PubChem CID 177230595) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one
PubChem CID177230595
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCn2c(C(C)=O)cnc2C1
InChIInChI=1S/C12H13N3O2/c1-3-4-12(17)14-5-6-15-10(9(2)16)7-13-11(15)8-14/h7H,5-6,8H2,1-2H3
InChIKeyILFXNGCXEQYRDN-UHFFFAOYSA-N
XLogP0.45
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)hex-2-en-1-one
CID 177231617
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one
CID 177230371
1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene
CID 177231124
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylnon-2-en-1-one
CID 177231645
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene
CID 177231586
7-(2,2-dimethylpropanoyl)-N-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 124801395
2-(methylamino)-1-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)ethanone
CID 96615896
1-[7-(dimethylamino)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethanone
CID 83883354
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one
CID 177231954
(E)-1-(3-acetyl-6-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one
CID 177230332
(E)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-cyclopropylbut-2-en-1-one
CID 99797932
1-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)but-2-yn-1-one
CID 131042118

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one?
The IUPAC name of 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one (CID 177230595) is 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one?
The canonical SMILES for 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one is CC#CC(=O)N1CCn2c(C(C)=O)cnc2C1.
What is the InChIKey of 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one?
The InChIKey is ILFXNGCXEQYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-4-12(17)14-5-6-15-10(9(2)16)7-13-11(15)8-14/h7H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one?
1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one has a molecular weight of 231.25 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one is sourced from PubChem (CID 177230595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).