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3-(5-Bromo-3-nitro-1H-1,2,4-triazol-1-YL)-N~1~-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-YL]-1-adamantanecarboxamide

HCID 178698461
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Basic information

CAS
489449-65-2
Standard SMILES
Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C12CC3CC(C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2
InChIKey
TXTKSYWEIBDFEN-UHFFFAOYSA-N
Molecular formula
C25H26BrCl2N7O3
Average molar mass
623.3 g/mol
Monoisotopic mass
621.06576

Names & identifiers

Preferred name
3-(5-Bromo-3-nitro-1H-1,2,4-triazol-1-YL)-N~1~-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-YL]-1-adamantanecarboxamide
IUPAC
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
English name
3-{5-bromo-3-nitro-1H-1,2,4-triazol-1-yl}-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-adamantanecarboxamide
Molecular formula
C25H26BrCl2N7O3
Molecular weight
623.33

Names & synonyms

STL399442AKOS0252509803-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-{1-[(2,4-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}adamantane-1-carboxamide3-{5-bromo-3-nitro-1H-1,2,4-triazol-1-yl}-N-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-adamantanecarboxamide

Database identifiers

CAS
489449-65-2
PubChem CID
4998675

Properties

Computed structural propertiesFilling in

XLogP
5.8
Topological polar surface area
123 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
38
Formal charge
0
Complexity
944

Physicochemical properties

Density
1.799 · 1.799±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
13.916 · 13.916±0.40(predicted)

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