3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide

C25H26BrCl2N7O3 — CID 4998675

About 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide (PubChem CID 4998675) has the molecular formula C25H26BrCl2N7O3 and a molecular weight of 623.34 g/mol. Its IUPAC name is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide
• PubChem CID: 4998675
• Molecular Formula: C25H26BrCl2N7O3
• Molecular Weight: 623.34 g/mol
• Exact Mass: 621.07
• IUPAC Name: 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide
• SMILES: Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2
• InChI: InChI=1S/C25H26BrCl2N7O3/c1-13-20(14(2)33(31-13)11-17-3-4-18(27)6-19(17)28)29-21(36)24-7-15-5-16(8-24)10-25(9-15,12-24)34-22(26)30-23(32-34)35(37)38/h3-4,6,15-16H,5,7-12H2,1-2H3,(H,29,36)
• InChIKey: TXTKSYWEIBDFEN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.34
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide?

The IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide (CID 4998675) is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide.

What is the SMILES notation for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide?

The canonical SMILES for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2.

What is the InChIKey of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide?

The InChIKey is TXTKSYWEIBDFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrCl2N7O3/c1-13-20(14(2)33(31-13)11-17-3-4-18(27)6-19(17)28)29-21(36)24-7-15-5-16(8-24)10-25(9-15,12-24)34-22(26)30-23(32-34)35(37)38/h3-4,6,15-16H,5,7-12H2,1-2H3,(H,29,36).

What are the key properties of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide?

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide has a molecular weight of 623.34 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 4998675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).