N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide

C23H30BrClN6O3 — CID 19329889

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19329889) has the molecular formula C23H30BrClN6O3 and a molecular weight of 553.89 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
• PubChem CID: 19329889
• Molecular Formula: C23H30BrClN6O3
• Molecular Weight: 553.89 g/mol
• Exact Mass: 552.13
• IUPAC Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
• SMILES: Cc1nn(CCCNC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cc1Br
• InChI: InChI=1S/C23H30BrClN6O3/c1-14-18(24)12-29(27-14)5-3-4-26-19(32)11-22-7-16-6-17(8-22)10-23(9-16,13-22)30-15(2)20(25)21(28-30)31(33)34/h12,16-17H,3-11,13H2,1-2H3,(H,26,32)
• InChIKey: XUYCNOGQOJVLKJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	4.91
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 N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19329889) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.

What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1nn(CCCNC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cc1Br.

What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The InChIKey is XUYCNOGQOJVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClN6O3/c1-14-18(24)12-29(27-14)5-3-4-26-19(32)11-22-7-16-6-17(8-22)10-23(9-16,13-22)30-15(2)20(25)21(28-30)31(33)34/h12,16-17H,3-11,13H2,1-2H3,(H,26,32).

What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 553.89 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19329889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).