methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate

C54H66Br2N4O8Si2 — CID 139121790

About methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate

methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate (PubChem CID 139121790) has the molecular formula C54H66Br2N4O8Si2 and a molecular weight of 1115.12 g/mol. Its IUPAC name is methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate
• PubChem CID: 139121790
• Molecular Formula: C54H66Br2N4O8Si2
• Molecular Weight: 1115.12 g/mol
• Exact Mass: 1112.28
• IUPAC Name: methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate
• SMILES: COC(=O)/C(O[Si](C)(C)C(C)(C)C)=C1/C[C@@H](c2ccc(Br)cc2)N2[C@@H](c3ccccc3)CC(=O)N12.COC(=O)/C(O[Si](C)(C)C(C)(C)C)=C1/C[C@H](c2ccc(Br)cc2)N2[C@H](c3ccccc3)CC(=O)N12
• InChI: InChI=1S/2C27H33BrN2O4Si/c2*1-27(2,3)35(5,6)34-25(26(32)33-4)23-16-21(19-12-14-20(28)15-13-19)29-22(17-24(31)30(23)29)18-10-8-7-9-11-18/h2*7-15,21-22H,16-17H2,1-6H3/b2*25-23+/t2*21-,22+/m10/s1
• InChIKey: IXRNRGBPSIPNFE-CBLBPVAXSA-N
• XLogP: 12.98
• TPSA: 118.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.12
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate?

The IUPAC name of methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate (CID 139121790) is methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate.

What is the SMILES notation for methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate?

The canonical SMILES for methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate is COC(=O)/C(O[Si](C)(C)C(C)(C)C)=C1/C[C@@H](c2ccc(Br)cc2)N2[C@@H](c3ccccc3)CC(=O)N12.COC(=O)/C(O[Si](C)(C)C(C)(C)C)=C1/C[C@H](c2ccc(Br)cc2)N2[C@H](c3ccccc3)CC(=O)N12.

What is the InChIKey of methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate?

The InChIKey is IXRNRGBPSIPNFE-CBLBPVAXSA-N. The full InChI is InChI=1S/2C27H33BrN2O4Si/c2*1-27(2,3)35(5,6)34-25(26(32)33-4)23-16-21(19-12-14-20(28)15-13-19)29-22(17-24(31)30(23)29)18-10-8-7-9-11-18/h2*7-15,21-22H,16-17H2,1-6H3/b2*25-23+/t2*21-,22+/m10/s1.

What are the key properties of methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate?

methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate has a molecular weight of 1115.12 g/mol, XLogP of 12.98, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate is sourced from PubChem (CID 139121790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).