methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C21H18ClN3O4 — CID 7367068

IUPACmethyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12
InChIInChI=1S/C21H18ClN3O4/c1-11-5-4-6-15(12(11)2)25-18(26)16-17(19(27)29-3)23-24-21(16,20(25)28)13-7-9-14(22)10-8-13/h4-10,16,24H,1-3H3/t16-,21+/m0/s1
InChIKeyDXKGBRWHXUWSQX-HRAATJIYSA-N
MW411.85 g/mol
LogP2.47
Rot. Bonds3

About methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7367068) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7367068
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Namemethyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12
InChIInChI=1S/C21H18ClN3O4/c1-11-5-4-6-15(12(11)2)25-18(26)16-17(19(27)29-3)23-24-21(16,20(25)28)13-7-9-14(22)10-8-13/h4-10,16,24H,1-3H3/t16-,21+/m0/s1
InChIKeyDXKGBRWHXUWSQX-HRAATJIYSA-N
XLogP2.47
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 15944918
methyl 6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3521061
methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 987500
methyl 6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3714423
methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736409
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736157
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7390591
ethyl (3aS,6aS)-5-(4-chlorophenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1127486
ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 985193
methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27001687
ethyl (6aS)-6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11257405
methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3964675

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7367068) is methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is DXKGBRWHXUWSQX-HRAATJIYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-11-5-4-6-15(12(11)2)25-18(26)16-17(19(27)29-3)23-24-21(16,20(25)28)13-7-9-14(22)10-8-13/h4-10,16,24H,1-3H3/t16-,21+/m0/s1.
What are the key properties of methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7367068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).