5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H19N3O5 — CID 3361389

About 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3361389) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3361389
• Molecular Formula: C23H19N3O5
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.13
• IUPAC Name: 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(=O)c1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(C)(C(=O)O)C3C2=O)cc1
• InChI: InChI=1S/C23H19N3O5/c1-12(27)14-7-9-16(10-8-14)26-20(28)17-18(21(26)29)23(2,22(30)31)25-19(17)15-5-3-13(11-24)4-6-15/h3-10,17-19,25H,1-2H3,(H,30,31)
• InChIKey: ZHVSQWZWOZNVQD-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
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 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3361389) is 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(=O)c1ccc(N2C(=O)C3C(c4ccc(C#N)cc4)NC(C)(C(=O)O)C3C2=O)cc1.

What is the InChIKey of 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is ZHVSQWZWOZNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-12(27)14-7-9-16(10-8-14)26-20(28)17-18(21(26)29)23(2,22(30)31)25-19(17)15-5-3-13(11-24)4-6-15/h3-10,17-19,25H,1-2H3,(H,30,31).

What are the key properties of 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3361389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).