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

C23H28ClF3N6O3 — CID 19326028

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

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19326028) has the molecular formula C23H28ClF3N6O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
• PubChem CID: 19326028
• Molecular Formula: C23H28ClF3N6O3
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
• InChI: InChI=1S/C23H28ClF3N6O3/c1-14-19(24)20(23(25,26)27)30-31(14)4-2-3-28-18(34)10-21-6-15-5-16(7-21)9-22(8-15,13-21)32-12-17(11-29-32)33(35)36/h11-12,15-16H,2-10,13H2,1H3,(H,28,34)
• InChIKey: DARCOPXRZZIHQO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	4.86
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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?

The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19326028) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

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

The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2.

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

The InChIKey is DARCOPXRZZIHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O3/c1-14-19(24)20(23(25,26)27)30-31(14)4-2-3-28-18(34)10-21-6-15-5-16(7-21)9-22(8-15,13-21)32-12-17(11-29-32)33(35)36/h11-12,15-16H,2-10,13H2,1H3,(H,28,34).

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

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 528.96 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19326028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).