1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone

C26H32BrN5O3 — CID 19289285

About 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone (PubChem CID 19289285) has the molecular formula C26H32BrN5O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone
• PubChem CID: 19289285
• Molecular Formula: C26H32BrN5O3
• Molecular Weight: 542.48 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone
• SMILES: O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C26H32BrN5O3/c27-22-17-31(28-24(22)32(34)35)26-13-20-10-21(14-26)12-25(11-20,18-26)15-23(33)30-8-6-29(7-9-30)16-19-4-2-1-3-5-19/h1-5,17,20-21H,6-16,18H2
• InChIKey: OXFXAHHYRWRTMX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone?

The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone (CID 19289285) is 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone.

What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone?

The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone?

The InChIKey is OXFXAHHYRWRTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O3/c27-22-17-31(28-24(22)32(34)35)26-13-20-10-21(14-26)12-25(11-20,18-26)15-23(33)30-8-6-29(7-9-30)16-19-4-2-1-3-5-19/h1-5,17,20-21H,6-16,18H2.

What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone?

1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone has a molecular weight of 542.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone is sourced from PubChem (CID 19289285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).