ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C18H19N3O5 — CID 1091033

About ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 1091033) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 1091033
• Molecular Formula: C18H19N3O5
• Molecular Weight: 357.37 g/mol
• Exact Mass: 357.13
• IUPAC Name: ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: CCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C18H19N3O5/c1-5-26-18(25)14-13-15(21(19-14)11(4)22)17(24)20(16(13)23)12-7-9(2)6-10(3)8-12/h6-8,13,15H,5H2,1-4H3/t13-,15-/m0/s1
• InChIKey: FOBTVDUCPRNSBE-ZFWWWQNUSA-N
• XLogP: 0.94
• TPSA: 96.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.37
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
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 ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 1091033) is ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12.

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

The InChIKey is FOBTVDUCPRNSBE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-5-26-18(25)14-13-15(21(19-14)11(4)22)17(24)20(16(13)23)12-7-9(2)6-10(3)8-12/h6-8,13,15H,5H2,1-4H3/t13-,15-/m0/s1.

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

ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 1091033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).