ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C21H19N3O5 — CID 1421284

About ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 1421284) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 1421284
• Molecular Formula: C21H19N3O5
• Molecular Weight: 393.40 g/mol
• Exact Mass: 393.13
• IUPAC Name: ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: CCOC(=O)C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12
• InChI: InChI=1S/C21H19N3O5/c1-3-29-21(27)17-16-18(24(22-17)13-9-5-4-6-10-13)20(26)23(19(16)25)14-11-7-8-12-15(14)28-2/h4-12,16,18H,3H2,1-2H3/t16-,18+/m1/s1
• InChIKey: WIZGTYOBWXROFM-AEFFLSMTSA-N
• XLogP: 1.99
• TPSA: 88.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.40
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 1421284) is ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12.

What is the InChIKey of ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is WIZGTYOBWXROFM-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-3-29-21(27)17-16-18(24(22-17)13-9-5-4-6-10-13)20(26)23(19(16)25)14-11-7-8-12-15(14)28-2/h4-12,16,18H,3H2,1-2H3/t16-,18+/m1/s1.

What are the key properties of ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 1421284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).