2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone

C26H31BrFN5O3 — CID 19323426

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19323426) has the molecular formula C26H31BrFN5O3 and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 19323426
• Molecular Formula: C26H31BrFN5O3
• Molecular Weight: 560.47 g/mol
• Exact Mass: 559.16
• IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
• SMILES: O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)N1CCN(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H31BrFN5O3/c27-22-16-32(29-24(22)33(35)36)26-12-19-9-20(13-26)11-25(10-19,17-26)14-23(34)31-7-5-30(6-8-31)15-18-1-3-21(28)4-2-18/h1-4,16,19-20H,5-15,17H2
• InChIKey: KINBXQCZQKXJRG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	4.72
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 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 19323426) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)N1CCN(Cc2ccc(F)cc2)CC1.

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

The InChIKey is KINBXQCZQKXJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFN5O3/c27-22-16-32(29-24(22)33(35)36)26-12-19-9-20(13-26)11-25(10-19,17-26)14-23(34)31-7-5-30(6-8-31)15-18-1-3-21(28)4-2-18/h1-4,16,19-20H,5-15,17H2.

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 560.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19323426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).