Basic information
- CAS
1005111-90-9- Standard SMILES
COc1ccc(C2CC(c3ccc(C)cc3C)=NN2C(=O)CN2N=NC3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C32)cc1- InChIKey
ZJXHITNPDXJNPJ-UHFFFAOYSA-N- Molecular formula
- C30H26Cl2N6O4
- Average molar mass
- 605.5 g/mol
Names & identifiers
- Preferred name
- 5-(2,6-dichlorophenyl)-1-{2-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
- IUPAC
- 5-(2,6-dichlorophenyl)-3-[2-[5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
- English name
- 5-(2,6-dichlorophenyl)-1-{2-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
- Molecular formula
- C30H26Cl2N6O4
- Molecular weight
- 605.47
Names & synonyms
5-(2,6-dichlorophenyl)-1-{2-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione5-(2,6-dichlorophenyl)-3-[2-[5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dioneAK-968/41924405STL168534AKOS0037907301005111-90-9Pyrrolo[3,4-d]-1,2,3-triazole-4,6(1H,3aH)-dione, 5-(2,6-dichlorophenyl)-1-[2-[3-(2,4-dimethylphenyl)-4,5-dihydro-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]-2-oxoethyl]-5,6a-dihydro-
Database identifiers
- CAS
1005111-90-9
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,120
Physicochemical properties
- Boiling point
- 791.2 · 791.2±70.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -0.14 · -0.14±0.70(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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