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

C13H19N3O — CID 15065519

IUPAC1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one
SMILESCC(C#CCN1CCCC1)n1ccn(C)c1=O
InChIInChI=1S/C13H19N3O/c1-12(16-11-10-14(2)13(16)17)6-5-9-15-7-3-4-8-15/h10-12H,3-4,7-9H2,1-2H3
InChIKeyTWBFEUSOIHTSSQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.85
Rot. Bonds2

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

1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one (PubChem CID 15065519) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one
PubChem CID15065519
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one
SMILESCC(C#CCN1CCCC1)n1ccn(C)c1=O
InChIInChI=1S/C13H19N3O/c1-12(16-11-10-14(2)13(16)17)6-5-9-15-7-3-4-8-15/h10-12H,3-4,7-9H2,1-2H3
InChIKeyTWBFEUSOIHTSSQ-UHFFFAOYSA-N
XLogP0.85
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one?
The IUPAC name of 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one (CID 15065519) is 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one.
What is the SMILES notation for 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one?
The canonical SMILES for 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one is CC(C#CCN1CCCC1)n1ccn(C)c1=O.
What is the InChIKey of 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one?
The InChIKey is TWBFEUSOIHTSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-12(16-11-10-14(2)13(16)17)6-5-9-15-7-3-4-8-15/h10-12H,3-4,7-9H2,1-2H3.
What are the key properties of 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one?
1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one has a molecular weight of 233.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-pyrrolidin-1-ylpent-3-yn-2-yl)imidazol-2-one is sourced from PubChem (CID 15065519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).