4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one

C14H12N4O2 — CID 168501864

IUPAC4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C14H12N4O2/c1-2-10-6-13(19)18(8-10)9-12-16-14(17-20-12)11-4-3-5-15-7-11/h1,3-5,7,10H,6,8-9H2
InChIKeyKBFAJLAYEWJDGX-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.11
Rot. Bonds3

About 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one

4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (PubChem CID 168501864) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one
PubChem CID168501864
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2nc(-c3cccnc3)no2)C1
InChIInChI=1S/C14H12N4O2/c1-2-10-6-13(19)18(8-10)9-12-16-14(17-20-12)11-4-3-5-15-7-11/h1,3-5,7,10H,6,8-9H2
InChIKeyKBFAJLAYEWJDGX-UHFFFAOYSA-N
XLogP1.11
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one
CID 168700333
azepan-1-yl-[1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 134011136
5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 17400583
(6R)-2,2,6-trimethyl-4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 95586182
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50965200
2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetamide
CID 173127874
4-[[methyl-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]-1-phenylpyrrolidin-2-one
CID 118779674
4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one
CID 168501873
(3S,4S)-4-phenyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-ol
CID 171915585
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 3159643
5-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95570862

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (CID 168501864) is 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one is C#CC1CC(=O)N(Cc2nc(-c3cccnc3)no2)C1.
What is the InChIKey of 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one?
The InChIKey is KBFAJLAYEWJDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-2-10-6-13(19)18(8-10)9-12-16-14(17-20-12)11-4-3-5-15-7-11/h1,3-5,7,10H,6,8-9H2.
What are the key properties of 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one?
4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one has a molecular weight of 268.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168501864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).