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

C23H27BrClF3N6O3 — CID 19326027

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19326027) has the molecular formula C23H27BrClF3N6O3 and a molecular weight of 607.86 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
• PubChem CID: 19326027
• Molecular Formula: C23H27BrClF3N6O3
• Molecular Weight: 607.86 g/mol
• Exact Mass: 606.10
• IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2
• InChI: InChI=1S/C23H27BrClF3N6O3/c1-13-18(25)19(23(26,27)28)30-32(13)4-2-3-29-17(35)10-21-6-14-5-15(7-21)9-22(8-14,12-21)33-11-16(24)20(31-33)34(36)37/h11,14-15H,2-10,12H2,1H3,(H,29,35)
• InChIKey: IRIKHKHCQSTLAE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.86
LogP ≤ 5	5.62
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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?

The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19326027) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

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

The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2.

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

The InChIKey is IRIKHKHCQSTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClF3N6O3/c1-13-18(25)19(23(26,27)28)30-32(13)4-2-3-29-17(35)10-21-6-14-5-15(7-21)9-22(8-14,12-21)33-11-16(24)20(31-33)34(36)37/h11,14-15H,2-10,12H2,1H3,(H,29,35).

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 607.86 g/mol, XLogP of 5.62, 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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19326027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).