1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one

C11H13N3O — CID 15065548

IUPAC1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCn1ccnc1
InChIInChI=1S/C11H13N3O/c15-11-4-3-8-14(11)7-2-1-6-13-9-5-12-10-13/h5,9-10H,3-4,6-8H2
InChIKeyHISWUXGHPGYZBG-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.51
Rot. Bonds2

About 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one

1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 15065548) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID15065548
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCn1ccnc1
InChIInChI=1S/C11H13N3O/c15-11-4-3-8-14(11)7-2-1-6-13-9-5-12-10-13/h5,9-10H,3-4,6-8H2
InChIKeyHISWUXGHPGYZBG-UHFFFAOYSA-N
XLogP0.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-Methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065550
1-Butyrylimidazole
CID 643404
1-[4-(5-Methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 188401
1-[4-(4-Methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065549
1-[4-(2-Ethylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065551
1-(4-Imidazol-1-ylbut-2-ynyl)-5-methylpyrrolidin-2-one
CID 15065554
N-(4-imidazol-1-ylbut-2-ynyl)-N-methylacetamide
CID 15065557
N-(5-imidazol-1-ylpent-3-yn-2-yl)-N-methylacetamide
CID 15065559
1-(4-Imidazol-1-ylbut-2-ynyl)imidazolidin-2-one
CID 15065575
1-(4-Imidazol-1-ylbut-2-ynyl)-3-methylimidazolidin-2-one
CID 15065577
1,3-Dihydro-1-[4-(1H-imidazol-1-yl)-2-butynyl]-3-methyl-2H-imidazol-2-one
CID 15065579
1-(5-Imidazol-1-ylpent-3-yn-2-yl)-3-methylimidazolidin-2-one
CID 15065581

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 15065548) is 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one is O=C1CCCN1CC#CCn1ccnc1.
What is the InChIKey of 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is HISWUXGHPGYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c15-11-4-3-8-14(11)7-2-1-6-13-9-5-12-10-13/h5,9-10H,3-4,6-8H2.
What are the key properties of 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one?
1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 203.25 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 15065548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).