3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole

C13H14ClN3O — CID 727946

IUPAC3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CN3CCCC3)n2)cc1
InChIInChI=1S/C13H14ClN3O/c14-11-5-3-10(4-6-11)13-15-12(18-16-13)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyOQPYJPSPSGERKU-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.99
Rot. Bonds3

About 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 727946) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID727946
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CN3CCCC3)n2)cc1
InChIInChI=1S/C13H14ClN3O/c14-11-5-3-10(4-6-11)13-15-12(18-16-13)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyOQPYJPSPSGERKU-UHFFFAOYSA-N
XLogP2.99
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole (CID 727946) is 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(CN3CCCC3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is OQPYJPSPSGERKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-11-5-3-10(4-6-11)13-15-12(18-16-13)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2.
What are the key properties of 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 263.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 727946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).