1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one

C15H14ClN3O — CID 7119659

IUPAC1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one
SMILESC#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C15H14ClN3O/c1-2-3-9-17-14-15(20)19(11-13(16)18-14)10-12-7-5-4-6-8-12/h1,4-8,11H,3,9-10H2,(H,17,18)
InChIKeyFPDXZHPZMYTSLU-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.38
Rot. Bonds5

About 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one

1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one (PubChem CID 7119659) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one
PubChem CID7119659
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one
SMILESC#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C15H14ClN3O/c1-2-3-9-17-14-15(20)19(11-13(16)18-14)10-12-7-5-4-6-8-12/h1,4-8,11H,3,9-10H2,(H,17,18)
InChIKeyFPDXZHPZMYTSLU-UHFFFAOYSA-N
XLogP2.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one?
The IUPAC name of 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one (CID 7119659) is 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one.
What is the SMILES notation for 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one?
The canonical SMILES for 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one is C#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one?
The InChIKey is FPDXZHPZMYTSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-2-3-9-17-14-15(20)19(11-13(16)18-14)10-12-7-5-4-6-8-12/h1,4-8,11H,3,9-10H2,(H,17,18).
What are the key properties of 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one?
1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one has a molecular weight of 287.75 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(but-3-ynylamino)-5-chloropyrazin-2-one is sourced from PubChem (CID 7119659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).