4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one

C17H17N3O — CID 168500117

IUPAC4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(C(Cn2ccnc2)c2ccccc2)C1
InChIInChI=1S/C17H17N3O/c1-2-14-10-17(21)20(11-14)16(12-19-9-8-18-13-19)15-6-4-3-5-7-15/h1,3-9,13-14,16H,10-12H2
InChIKeyIRJFQOBSLAJCQR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.11
Rot. Bonds4

About 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one

4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one (PubChem CID 168500117) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one
PubChem CID168500117
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(C(Cn2ccnc2)c2ccccc2)C1
InChIInChI=1S/C17H17N3O/c1-2-14-10-17(21)20(11-14)16(12-19-9-8-18-13-19)15-6-4-3-5-7-15/h1,3-9,13-14,16H,10-12H2
InChIKeyIRJFQOBSLAJCQR-UHFFFAOYSA-N
XLogP2.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.11
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

4-ethenyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one
CID 168683756
2-imidazol-1-yl-1-phenylethanamine
CID 5195236
5-oxo-1-(1-phenyl-2-pyrazol-1-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168713349
3-imidazol-1-yl-2-phenylpropan-1-amine
CID 64538242
4-cyclohexyl-1-[(1R)-2-imidazol-1-yl-1-phenylethyl]triazole
CID 95203761
1-[2-(4-fluorophenyl)-2-phenylethyl]imidazole
CID 14211259
benzhydryl 2-imidazol-1-ylacetate
CID 3678349
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
1-[2-(1-adamantyl)-2-phenylsulfanylethyl]imidazole
CID 21424033
1-[3-(2-chlorophenyl)-2-phenylpropyl]imidazole
CID 71393269
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one (CID 168500117) is 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one is C#CC1CC(=O)N(C(Cn2ccnc2)c2ccccc2)C1.
What is the InChIKey of 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one?
The InChIKey is IRJFQOBSLAJCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-14-10-17(21)20(11-14)16(12-19-9-8-18-13-19)15-6-4-3-5-7-15/h1,3-9,13-14,16H,10-12H2.
What are the key properties of 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one?
4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-imidazol-1-yl-1-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 168500117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).