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

C27H18N4O4 — CID 98454414

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

(3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98454414) has the molecular formula C27H18N4O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• PubChem CID: 98454414
• Molecular Formula: C27H18N4O4
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.13
• IUPAC Name: (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-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)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C27H18N4O4/c32-26-23-24(18-11-13-21(14-12-18)31(34)35)28-30(20-8-2-1-3-9-20)25(23)27(33)29(26)22-15-10-17-6-4-5-7-19(17)16-22/h1-16,23,25H/t23-,25-/m1/s1
• InChIKey: LORZOHOGGFVLCX-ILBGXUMGSA-N
• XLogP: 4.53
• TPSA: 96.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	4.53
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 (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98454414) is (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-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)N1c1ccc2ccccc2c1.

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

The InChIKey is LORZOHOGGFVLCX-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H18N4O4/c32-26-23-24(18-11-13-21(14-12-18)31(34)35)28-30(20-8-2-1-3-9-20)25(23)27(33)29(26)22-15-10-17-6-4-5-7-19(17)16-22/h1-16,23,25H/t23-,25-/m1/s1.

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

(3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 462.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-naphthalen-2-yl-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98454414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).