1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

C25H18BrN5O4 — CID 10907559

About 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 10907559) has the molecular formula C25H18BrN5O4 and a molecular weight of 532.35 g/mol. Its IUPAC name is 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 10907559
• Molecular Formula: C25H18BrN5O4
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.05
• IUPAC Name: 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: CC(=O)N1N=C(c2ccccc2)OC1c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C25H18BrN5O4/c1-16(32)30-25(35-24(28-30)18-5-3-2-4-6-18)22-15-29(20-11-13-21(14-12-20)31(33)34)27-23(22)17-7-9-19(26)10-8-17/h2-15,25H,1H3
• InChIKey: OULGBVAVOBFPRX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 102.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 10907559) is 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccccc2)OC1c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Br)cc1.

What is the InChIKey of 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?

The InChIKey is OULGBVAVOBFPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O4/c1-16(32)30-25(35-24(28-30)18-5-3-2-4-6-18)22-15-29(20-11-13-21(14-12-20)31(33)34)27-23(22)17-7-9-19(26)10-8-17/h2-15,25H,1H3.

What are the key properties of 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?

1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 532.35 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 10907559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).