1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one

C13H17N3O — CID 15065585

IUPAC1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one
SMILESCc1cncn1CC#CC(C)N1CCCC1=O
InChIInChI=1S/C13H17N3O/c1-11(16-8-4-6-13(16)17)5-3-7-15-10-14-9-12(15)2/h9-11H,4,6-8H2,1-2H3
InChIKeyBHPWZPBERXGBLU-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.21
Rot. Bonds2

About 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one

1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one (PubChem CID 15065585) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one
PubChem CID15065585
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one
SMILESCc1cncn1CC#CC(C)N1CCCC1=O
InChIInChI=1S/C13H17N3O/c1-11(16-8-4-6-13(16)17)5-3-7-15-10-14-9-12(15)2/h9-11H,4,6-8H2,1-2H3
InChIKeyBHPWZPBERXGBLU-UHFFFAOYSA-N
XLogP1.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.21
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-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one (CID 15065585) is 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one is Cc1cncn1CC#CC(C)N1CCCC1=O.
What is the InChIKey of 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one?
The InChIKey is BHPWZPBERXGBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11(16-8-4-6-13(16)17)5-3-7-15-10-14-9-12(15)2/h9-11H,4,6-8H2,1-2H3.
What are the key properties of 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one?
1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 15065585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).