1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione

C25H23BrN4O5 — CID 3652417

About 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione

1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione (PubChem CID 3652417) has the molecular formula C25H23BrN4O5 and a molecular weight of 539.39 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione.

Molecular Properties

• Compound Name: 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
• PubChem CID: 3652417
• Molecular Formula: C25H23BrN4O5
• Molecular Weight: 539.39 g/mol
• Exact Mass: 538.09
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCN(Cc2ccccc2)CC1)n1cc(Br)ccc1=O
• InChI: InChI=1S/C25H23BrN4O5/c26-20-8-11-22(31)29(17-20)23(24(32)19-6-9-21(10-7-19)30(34)35)25(33)28-14-12-27(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,23H,12-16H2
• InChIKey: DZOMUNYNGXCDLN-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 105.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione (CID 3652417) is 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione.

What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione is O=C(c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCN(Cc2ccccc2)CC1)n1cc(Br)ccc1=O.

What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

The InChIKey is DZOMUNYNGXCDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O5/c26-20-8-11-22(31)29(17-20)23(24(32)19-6-9-21(10-7-19)30(34)35)25(33)28-14-12-27(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,23H,12-16H2.

What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione has a molecular weight of 539.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 3652417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).