3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole

C14H16ClN3O — CID 83071262

IUPAC3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(-c3ccc(Cl)cc3)no2)CCCN1
InChIInChI=1S/C14H16ClN3O/c1-2-14(8-3-9-16-14)13-17-12(18-19-13)10-4-6-11(15)7-5-10/h4-7,16H,2-3,8-9H2,1H3
InChIKeyUNOXKYNUUOAJBW-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.38
Rot. Bonds3

About 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 83071262) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID83071262
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(-c3ccc(Cl)cc3)no2)CCCN1
InChIInChI=1S/C14H16ClN3O/c1-2-14(8-3-9-16-14)13-17-12(18-19-13)10-4-6-11(15)7-5-10/h4-7,16H,2-3,8-9H2,1H3
InChIKeyUNOXKYNUUOAJBW-UHFFFAOYSA-N
XLogP3.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 83071262) is 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole is CCC1(c2nc(-c3ccc(Cl)cc3)no2)CCCN1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is UNOXKYNUUOAJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-2-14(8-3-9-16-14)13-17-12(18-19-13)10-4-6-11(15)7-5-10/h4-7,16H,2-3,8-9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 277.75 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-ethylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 83071262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).