2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide

C20H24BrClN6O3 — CID 19283437

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide (PubChem CID 19283437) has the molecular formula C20H24BrClN6O3 and a molecular weight of 511.81 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
• PubChem CID: 19283437
• Molecular Formula: C20H24BrClN6O3
• Molecular Weight: 511.81 g/mol
• Exact Mass: 510.08
• IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
• SMILES: O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCn1cc(Cl)cn1
• InChI: InChI=1S/C20H24BrClN6O3/c21-16-11-27(25-18(16)28(30)31)20-6-13-3-14(7-20)5-19(4-13,12-20)8-17(29)23-1-2-26-10-15(22)9-24-26/h9-11,13-14H,1-8,12H2,(H,23,29)
• InChIKey: XEXSFJQYYNVDAM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.81
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
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 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide?

The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide (CID 19283437) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide?

The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCn1cc(Cl)cn1.

What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide?

The InChIKey is XEXSFJQYYNVDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN6O3/c21-16-11-27(25-18(16)28(30)31)20-6-13-3-14(7-20)5-19(4-13,12-20)8-17(29)23-1-2-26-10-15(22)9-24-26/h9-11,13-14H,1-8,12H2,(H,23,29).

What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide?

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide has a molecular weight of 511.81 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19283437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).