(3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C24H15BrN4O5 — CID 7173247

About (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 7173247) has the molecular formula C24H15BrN4O5 and a molecular weight of 519.31 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 7173247
• Molecular Formula: C24H15BrN4O5
• Molecular Weight: 519.31 g/mol
• Exact Mass: 518.02
• IUPAC Name: (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Br)cc1
• InChI: InChI=1S/C24H15BrN4O5/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/h1-13,19,21H/t19-,21-/m0/s1
• InChIKey: ZNHIMTIUPMNVBA-FPOVZHCZSA-N
• XLogP: 3.97
• TPSA: 113.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 7173247) is (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C(C1=NN(c2ccccc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Br)cc1.

What is the InChIKey of (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is ZNHIMTIUPMNVBA-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H15BrN4O5/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/h1-13,19,21H/t19-,21-/m0/s1.

What are the key properties of (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

(3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 519.31 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-(4-bromobenzoyl)-5-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 7173247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).