3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole

C16H21N3O — CID 106977854

IUPAC3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(-c3ccc(C)cc3)no2)CCCN1
InChIInChI=1S/C16H21N3O/c1-3-9-16(10-4-11-17-16)15-18-14(19-20-15)13-7-5-12(2)6-8-13/h5-8,17H,3-4,9-11H2,1-2H3
InChIKeyJQIDSDMVXQABFL-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.42
Rot. Bonds4

About 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 106977854) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID106977854
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(-c3ccc(C)cc3)no2)CCCN1
InChIInChI=1S/C16H21N3O/c1-3-9-16(10-4-11-17-16)15-18-14(19-20-15)13-7-5-12(2)6-8-13/h5-8,17H,3-4,9-11H2,1-2H3
InChIKeyJQIDSDMVXQABFL-UHFFFAOYSA-N
XLogP3.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 106977854) is 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole is CCCC1(c2nc(-c3ccc(C)cc3)no2)CCCN1.
What is the InChIKey of 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is JQIDSDMVXQABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-9-16(10-4-11-17-16)15-18-14(19-20-15)13-7-5-12(2)6-8-13/h5-8,17H,3-4,9-11H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 271.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106977854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).