2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide

C21H26Br2N6O3 — CID 19297536

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide (PubChem CID 19297536) has the molecular formula C21H26Br2N6O3 and a molecular weight of 570.29 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
• PubChem CID: 19297536
• Molecular Formula: C21H26Br2N6O3
• Molecular Weight: 570.29 g/mol
• Exact Mass: 568.04
• IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
• SMILES: O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cc(Br)cn1
• InChI: InChI=1S/C21H26Br2N6O3/c22-16-10-25-27(11-16)3-1-2-24-18(30)9-20-5-14-4-15(6-20)8-21(7-14,13-20)28-12-17(23)19(26-28)29(31)32/h10-12,14-15H,1-9,13H2,(H,24,30)
• InChIKey: JHZWBOVSPWDJCE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.29
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide?

The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide (CID 19297536) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide.

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

The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cc(Br)cn1.

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

The InChIKey is JHZWBOVSPWDJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2N6O3/c22-16-10-25-27(11-16)3-1-2-24-18(30)9-20-5-14-4-15(6-20)8-21(7-14,13-20)28-12-17(23)19(26-28)29(31)32/h10-12,14-15H,1-9,13H2,(H,24,30).

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide has a molecular weight of 570.29 g/mol, XLogP of 4.40, 8 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-[3-(4-bromopyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19297536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).