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

C23H16N4O4 — CID 98459329

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

(3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98459329) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 98459329
• Molecular Formula: C23H16N4O4
• Molecular Weight: 412.41 g/mol
• Exact Mass: 412.12
• IUPAC Name: (3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• SMILES: O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1
• InChI: InChI=1S/C23H16N4O4/c28-22-19-20(15-11-13-18(14-12-15)27(30)31)24-26(17-9-5-2-6-10-17)21(19)23(29)25(22)16-7-3-1-4-8-16/h1-14,19,21H/t19-,21+/m0/s1
• InChIKey: XBZVSHPSYCLFJU-PZJWPPBQSA-N
• XLogP: 3.38
• TPSA: 96.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.41
LogP ≤ 5	3.38
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,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98459329) is (3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1.

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

The InChIKey is XBZVSHPSYCLFJU-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H16N4O4/c28-22-19-20(15-11-13-18(14-12-15)27(30)31)24-26(17-9-5-2-6-10-17)21(19)23(29)25(22)16-7-3-1-4-8-16/h1-14,19,21H/t19-,21+/m0/s1.

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

(3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 412.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-(4-nitrophenyl)-1,5-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98459329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).