1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one

C12H15N3O — CID 15065584

IUPAC1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one
SMILESCC(C#CCn1ccnc1)N1CCCC1=O
InChIInChI=1S/C12H15N3O/c1-11(15-8-3-5-12(15)16)4-2-7-14-9-6-13-10-14/h6,9-11H,3,5,7-8H2,1H3
InChIKeyJVQDIGISJPFHCK-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.90
Rot. Bonds2

About 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one

1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one (PubChem CID 15065584) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one
PubChem CID15065584
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one
SMILESCC(C#CCn1ccnc1)N1CCCC1=O
InChIInChI=1S/C12H15N3O/c1-11(15-8-3-5-12(15)16)4-2-7-14-9-6-13-10-14/h6,9-11H,3,5,7-8H2,1H3
InChIKeyJVQDIGISJPFHCK-UHFFFAOYSA-N
XLogP0.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one (CID 15065584) is 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one is CC(C#CCn1ccnc1)N1CCCC1=O.
What is the InChIKey of 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one?
The InChIKey is JVQDIGISJPFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-11(15-8-3-5-12(15)16)4-2-7-14-9-6-13-10-14/h6,9-11H,3,5,7-8H2,1H3.
What are the key properties of 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one?
1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one has a molecular weight of 217.27 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 15065584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).