4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide

C24H17BrN4O5 — CID 163139802

About 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide

4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163139802) has the molecular formula C24H17BrN4O5 and a molecular weight of 521.33 g/mol. Its IUPAC name is 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163139802
• Molecular Formula: C24H17BrN4O5
• Molecular Weight: 521.33 g/mol
• Exact Mass: 520.04
• IUPAC Name: 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide
• SMILES: O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc([NH+]([O-])O)cc3)C(=O)C12)c1ccc(Br)cc1
• InChI: InChI=1S/C24H17BrN4O5/c25-15-8-6-14(7-9-15)22(30)20-19-21(28(26-20)17-4-2-1-3-5-17)24(32)27(23(19)31)16-10-12-18(13-11-16)29(33)34/h1-13,19,21,29,33H
• InChIKey: JJGGSSOOBVFSIS-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.33
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide (CID 163139802) is 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide is O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc([NH+]([O-])O)cc3)C(=O)C12)c1ccc(Br)cc1.

What is the InChIKey of 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide?

The InChIKey is JJGGSSOOBVFSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O5/c25-15-8-6-14(7-9-15)22(30)20-19-21(28(26-20)17-4-2-1-3-5-17)24(32)27(23(19)31)16-10-12-18(13-11-16)29(33)34/h1-13,19,21,29,33H.

What are the key properties of 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide?

4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 521.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-bromobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163139802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).