2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole

C17H16N6O3 — CID 162654477

IUPAC2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIInChI=1S/C17H16N6O3/c24-23(25)14-6-4-13(5-7-14)16-19-20-17(26-16)22-11-9-21(10-12-22)15-3-1-2-8-18-15/h1-8H,9-12H2
InChIKeyCFFQCZLSZQGOOU-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.37
Rot. Bonds4

About 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole (PubChem CID 162654477) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
PubChem CID162654477
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIInChI=1S/C17H16N6O3/c24-23(25)14-6-4-13(5-7-14)16-19-20-17(26-16)22-11-9-21(10-12-22)15-3-1-2-8-18-15/h1-8H,9-12H2
InChIKeyCFFQCZLSZQGOOU-UHFFFAOYSA-N
XLogP2.37
TPSA101.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole (CID 162654477) is 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole?
The InChIKey is CFFQCZLSZQGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c24-23(25)14-6-4-13(5-7-14)16-19-20-17(26-16)22-11-9-21(10-12-22)15-3-1-2-8-18-15/h1-8H,9-12H2.
What are the key properties of 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole has a molecular weight of 352.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 162654477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).