1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene

C19H22ClN3O2 — CID 177231124

IUPAC1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene
SMILESC=CC(=O)N1CCn2c(C(C)=O)cnc2C1.CCc1ccccc1Cl
InChIInChI=1S/C11H13N3O2.C8H9Cl/c1-3-11(16)13-4-5-14-9(8(2)15)6-12-10(14)7-13;1-2-7-5-3-4-6-8(7)9/h3,6H,1,4-5,7H2,2H3;3-6H,2H2,1H3
InChIKeySRYORWIKUHTUNS-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.52
Rot. Bonds3

About 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene

1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene (PubChem CID 177231124) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene.

Molecular Properties

Compound Name1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene
PubChem CID177231124
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene
SMILESC=CC(=O)N1CCn2c(C(C)=O)cnc2C1.CCc1ccccc1Cl
InChIInChI=1S/C11H13N3O2.C8H9Cl/c1-3-11(16)13-4-5-14-9(8(2)15)6-12-10(14)7-13;1-2-7-5-3-4-6-8(7)9/h3,6H,1,4-5,7H2,2H3;3-6H,2H2,1H3
InChIKeySRYORWIKUHTUNS-UHFFFAOYSA-N
XLogP3.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene?
The IUPAC name of 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) is 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene.
What is the SMILES notation for 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene?
The canonical SMILES for 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene is C=CC(=O)N1CCn2c(C(C)=O)cnc2C1.CCc1ccccc1Cl.
What is the InChIKey of 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene?
The InChIKey is SRYORWIKUHTUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2.C8H9Cl/c1-3-11(16)13-4-5-14-9(8(2)15)6-12-10(14)7-13;1-2-7-5-3-4-6-8(7)9/h3,6H,1,4-5,7H2,2H3;3-6H,2H2,1H3.
What are the key properties of 1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene?
1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)prop-2-en-1-one;1-chloro-2-ethylbenzene has a molecular weight of 359.86 g/mol, XLogP of 3.52, 3 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)prop-2-en-1-one;1-chloro-2-ethylbenzene is sourced from PubChem (CID 177231124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).