5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one

C13H17N3O — CID 15065555

IUPAC5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1cncn1CC#CCN1C(=O)CCC1C
InChIInChI=1S/C13H17N3O/c1-11-5-6-13(17)16(11)8-4-3-7-15-10-14-9-12(15)2/h9-11H,5-8H2,1-2H3
InChIKeyMOULIHZJQSTYJJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.21
Rot. Bonds2

About 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one

5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 15065555) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID15065555
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCc1cncn1CC#CCN1C(=O)CCC1C
InChIInChI=1S/C13H17N3O/c1-11-5-6-13(17)16(11)8-4-3-7-15-10-14-9-12(15)2/h9-11H,5-8H2,1-2H3
InChIKeyMOULIHZJQSTYJJ-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 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 15065555) is 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one is Cc1cncn1CC#CCN1C(=O)CCC1C.
What is the InChIKey of 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is MOULIHZJQSTYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11-5-6-13(17)16(11)8-4-3-7-15-10-14-9-12(15)2/h9-11H,5-8H2,1-2H3.
What are the key properties of 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one?
5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]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 5-methyl-1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 15065555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).