(3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C20H15Cl2N3O3 — CID 27802262

About (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 27802262) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 27802262
• Molecular Formula: C20H15Cl2N3O3
• Molecular Weight: 416.26 g/mol
• Exact Mass: 415.05
• IUPAC Name: (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: CC(=O)C1=NN(c2cccc(Cl)c2C)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12
• InChI: InChI=1S/C20H15Cl2N3O3/c1-10-14(22)7-4-8-15(10)25-18-16(17(23-25)11(2)26)19(27)24(20(18)28)13-6-3-5-12(21)9-13/h3-9,16,18H,1-2H3/t16-,18-/m1/s1
• InChIKey: GTYSYUNTCAFDQD-SJLPKXTDSA-N
• XLogP: 3.63
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.26
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 27802262) is (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is CC(=O)C1=NN(c2cccc(Cl)c2C)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12.

What is the InChIKey of (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is GTYSYUNTCAFDQD-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c1-10-14(22)7-4-8-15(10)25-18-16(17(23-25)11(2)26)19(27)24(20(18)28)13-6-3-5-12(21)9-13/h3-9,16,18H,1-2H3/t16-,18-/m1/s1.

What are the key properties of (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

(3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 416.26 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-acetyl-1-(3-chloro-2-methylphenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 27802262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).