[1-(3,4-Dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
Basic information
- CAS
331760-28-2- Standard SMILES
Cc1ccc(C2=NN(C(=N)SC3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)C(c3ccc(Cl)cc3)C2)cc1- InChIKey
DJDCIPPRHOOKPB-UHFFFAOYSA-N- Molecular formula
- C27H21Cl3N4O2S
- Average molar mass
- 571.9 g/mol
- Monoisotopic mass
- 570.04508
Names & identifiers
- Preferred name
- [1-(3,4-Dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
- IUPAC
- [1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
- English name
- 1-(3,4-dichlorophenyl)-2,5-dioxo-3-pyrrolidinyl 5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbimidothioate
- Molecular formula
- C27H21Cl3N4O2S
- Molecular weight
- 571.91
Names & synonyms
1-(3,4-dichlorophenyl)-2,5-dioxo-3-pyrrolidinyl 5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbimidothioateSTK674750AKOS001738349AKOS022012562[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioateAG-690/128846491-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl 5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbimidothioate1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl 5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carboximidothioate1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl 5-(4-chlorophenyl)-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbimidothioate331760-28-21H-Pyrazole-1-carboximidothioic acid, 5-(4-chlorophenyl)-4,5-dihydro-3-(4-methylphenyl)-, 1-(3,4-dichlorophenyl)-2,5-dioxo-3-pyrrolidinyl ester
Database identifiers
- CAS
331760-28-2
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 919
Physicochemical properties
- Boiling point
- 768.8 · 768.8±70.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 5.05 · 5.05±0.60(Predicted)
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