(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C28H26BrN3O6 — CID 98356563

About (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98356563) has the molecular formula C28H26BrN3O6 and a molecular weight of 580.44 g/mol. Its IUPAC name is (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 98356563
• Molecular Formula: C28H26BrN3O6
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.10
• IUPAC Name: (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc(OC)ccc4OC)NN(C(=O)c4cccc(Br)c4)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C28H26BrN3O6/c1-4-38-19-10-8-18(9-11-19)31-27(34)23-24(21-15-20(36-2)12-13-22(21)37-3)30-32(25(23)28(31)35)26(33)16-6-5-7-17(29)14-16/h5-15,23-25,30H,4H2,1-3H3/t23-,24-,25+/m1/s1
• InChIKey: UBPSFMVGOLGJQF-SDHSZQHLSA-N
• XLogP: 4.12
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
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 (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98356563) is (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc(OC)ccc4OC)NN(C(=O)c4cccc(Br)c4)[C@@H]3C2=O)cc1.

What is the InChIKey of (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is UBPSFMVGOLGJQF-SDHSZQHLSA-N. The full InChI is InChI=1S/C28H26BrN3O6/c1-4-38-19-10-8-18(9-11-19)31-27(34)23-24(21-15-20(36-2)12-13-22(21)37-3)30-32(25(23)28(31)35)26(33)16-6-5-7-17(29)14-16/h5-15,23-25,30H,4H2,1-3H3/t23-,24-,25+/m1/s1.

What are the key properties of (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?

(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 580.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98356563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).