ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C23H16F6N4O5 — CID 4297782

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

ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 4297782) has the molecular formula C23H16F6N4O5 and a molecular weight of 542.39 g/mol. Its IUPAC name is ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 4297782
• Molecular Formula: C23H16F6N4O5
• Molecular Weight: 542.39 g/mol
• Exact Mass: 542.10
• IUPAC Name: ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: CCOC(=O)C1=NN(C(=O)Nc2cccc(C(F)(F)F)c2)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12
• InChI: InChI=1S/C23H16F6N4O5/c1-2-38-20(36)16-15-17(19(35)32(18(15)34)14-8-4-6-12(10-14)23(27,28)29)33(31-16)21(37)30-13-7-3-5-11(9-13)22(24,25)26/h3-10,15,17H,2H2,1H3,(H,30,37)
• InChIKey: DIPSFOURDMCEPY-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	4.05
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 ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 4297782) is ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)Nc2cccc(C(F)(F)F)c2)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12.

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

The InChIKey is DIPSFOURDMCEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O5/c1-2-38-20(36)16-15-17(19(35)32(18(15)34)14-8-4-6-12(10-14)23(27,28)29)33(31-16)21(37)30-13-7-3-5-11(9-13)22(24,25)26/h3-10,15,17H,2H2,1H3,(H,30,37).

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

ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 542.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 4297782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).