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

C21H18ClN3O4 — CID 987500

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

methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 987500) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 987500
• Molecular Formula: C21H18ClN3O4
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.10
• IUPAC Name: methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: COC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12
• InChI: InChI=1S/C21H18ClN3O4/c1-11-4-9-15(12(2)10-11)25-18(26)16-17(19(27)29-3)23-24-21(16,20(25)28)13-5-7-14(22)8-6-13/h4-10,16,24H,1-3H3/t16-,21+/m1/s1
• InChIKey: YMULZKJFPXVFTC-IERDGZPVSA-N
• XLogP: 2.47
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.85
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 987500) is methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-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(c3ccc(C)cc3C)C(=O)[C@@H]12.

What is the InChIKey of methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is YMULZKJFPXVFTC-IERDGZPVSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-11-4-9-15(12(2)10-11)25-18(26)16-17(19(27)29-3)23-24-21(16,20(25)28)13-5-7-14(22)8-6-13/h4-10,16,24H,1-3H3/t16-,21+/m1/s1.

What are the key properties of methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-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 (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 987500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).