(3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C24H17BrN4O4 — CID 98166414

About (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98166414) has the molecular formula C24H17BrN4O4 and a molecular weight of 505.33 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 98166414
• Molecular Formula: C24H17BrN4O4
• Molecular Weight: 505.33 g/mol
• Exact Mass: 504.04
• IUPAC Name: (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C1=O
• InChI: InChI=1S/C24H17BrN4O4/c1-14-13-18(29(32)33)11-12-19(14)27-23(30)20-21(15-7-9-16(25)10-8-15)26-28(22(20)24(27)31)17-5-3-2-4-6-17/h2-13,20,22H,1H3/t20-,22-/m0/s1
• InChIKey: GPEIUVFPXJHHIO-UNMCSNQZSA-N
• XLogP: 4.45
• TPSA: 96.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.33
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98166414) is (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C1=O.

What is the InChIKey of (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The InChIKey is GPEIUVFPXJHHIO-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H17BrN4O4/c1-14-13-18(29(32)33)11-12-19(14)27-23(30)20-21(15-7-9-16(25)10-8-15)26-28(22(20)24(27)31)17-5-3-2-4-6-17/h2-13,20,22H,1H3/t20-,22-/m0/s1.

What are the key properties of (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

(3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 505.33 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-(4-bromophenyl)-5-(2-methyl-4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98166414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).