ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C18H18BrN3O5 — CID 100823034

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

ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 100823034) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• PubChem CID: 100823034
• Molecular Formula: C18H18BrN3O5
• Molecular Weight: 436.26 g/mol
• Exact Mass: 435.04
• IUPAC Name: ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• SMILES: CCOC(=O)C1=NN(CCC(C)=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C18H18BrN3O5/c1-3-27-18(26)14-13-15(21(20-14)9-8-10(2)23)17(25)22(16(13)24)12-6-4-11(19)5-7-12/h4-7,13,15H,3,8-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XSIBGWBWCQDLDE-DZGCQCFKSA-N
• XLogP: 1.52
• TPSA: 96.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.26
LogP ≤ 5	1.52
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 (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 100823034) is ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(CCC(C)=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12.

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

The InChIKey is XSIBGWBWCQDLDE-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-3-27-18(26)14-13-15(21(20-14)9-8-10(2)23)17(25)22(16(13)24)12-6-4-11(19)5-7-12/h4-7,13,15H,3,8-9H2,1-2H3/t13-,15+/m0/s1.

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

ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 436.26 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 100823034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).