1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C20H17BrClN5O2Se — CID 90469026

About 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 90469026) has the molecular formula C20H17BrClN5O2Se and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 90469026
• Molecular Formula: C20H17BrClN5O2Se
• Molecular Weight: 553.71 g/mol
• Exact Mass: 552.94
• IUPAC Name: 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: CC(=O)N1N=C(c2cc(Br)nn2-c2ncccc2Cl)OC1C(C)[Se]c1ccccc1
• InChI: InChI=1S/C20H17BrClN5O2Se/c1-12(30-14-7-4-3-5-8-14)20-26(13(2)28)25-19(29-20)16-11-17(21)24-27(16)18-15(22)9-6-10-23-18/h3-12,20H,1-2H3
• InChIKey: ZCEDCJXXWNWTPV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 90469026) is 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc(Br)nn2-c2ncccc2Cl)OC1C(C)[Se]c1ccccc1.

What is the InChIKey of 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The InChIKey is ZCEDCJXXWNWTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O2Se/c1-12(30-14-7-4-3-5-8-14)20-26(13(2)28)25-19(29-20)16-11-17(21)24-27(16)18-15(22)9-6-10-23-18/h3-12,20H,1-2H3.

What are the key properties of 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 553.71 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-(1-phenylselanylethyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 90469026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).