Basic information
- CAS
840517-30-8- Standard SMILES
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(C(=O)OC)cc2)cc1- InChIKey
GTOXUPFTNBKAIO-UHFFFAOYSA-N- Molecular formula
- C23H21N3O5
- Average molar mass
- 419.4 g/mol
Names & identifiers
- Preferred name
- Methyl 4-[5-(4-ethoxycarbonylphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
- IUPAC
- methyl 4-[5-(4-ethoxycarbonylphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
- English name
- ethyl methyl 4,4'-(3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazole-4,5(4H)-diyl)dibenzoate
- Molecular formula
- C23H21N3O5
- Molecular weight
- 419.43
Names & synonyms
ethyl 4-(4-[4-(methoxycarbonyl)phenyl]-3-methyl-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoateSTL049654AKOS001785512AKOS005702723AKOS022042913CCG-131101NCGC00307560-01methyl 4-[5-(4-ethoxycarbonylphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoateAB01304361-01AT-057/43468680ethyl 4-(4-(4-(methoxycarbonyl)phenyl)-3-methyl-6-oxopyrrolo[3,4-c]pyrazol-5(1H,4H,6H)-yl)benzoateETHYL 4-{4-[4-(METHOXYCARBONYL)PHENYL]-3-METHYL-6-OXO-1H,4H,5H,6H-PYRROLO[3,4-C]PYRAZOL-5-YL}BENZOATE
Show more names
Benzoic acid, 4-[4,6-dihydro-4-[4-(methoxycarbonyl)phenyl]-3-methyl-6-oxopyrrolo[3,4-c]pyrazol-5(1H)-yl]-, ethyl ester
ethyl methyl 4,4'-(3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazole-4,5(4H)-diyl)dibenzoate
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 685
Physicochemical properties
- Boiling point
- 652.2 · 652.2±55.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- pka
- 12.68 · 12.68±0.40(Predicted)
Chemistry & industry
Suppliers4 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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