(3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C28H23N7O5 — CID 1227837

About (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 1227837) has the molecular formula C28H23N7O5 and a molecular weight of 537.54 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 1227837
• Molecular Formula: C28H23N7O5
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.18
• IUPAC Name: (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C28H23N7O5/c1-17-7-11-20(12-8-17)33-27(37)25-26(28(33)38)32(31-29-25)16-24(36)34-23(19-9-13-21(14-10-19)35(39)40)15-22(30-34)18-5-3-2-4-6-18/h2-14,23,25-26H,15-16H2,1H3/t23-,25+,26-/m0/s1
• InChIKey: IBDAGWQIDOGNGC-DMDYGQEQSA-N
• XLogP: 3.57
• TPSA: 141.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 1227837) is (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is IBDAGWQIDOGNGC-DMDYGQEQSA-N. The full InChI is InChI=1S/C28H23N7O5/c1-17-7-11-20(12-8-17)33-27(37)25-26(28(33)38)32(31-29-25)16-24(36)34-23(19-9-13-21(14-10-19)35(39)40)15-22(30-34)18-5-3-2-4-6-18/h2-14,23,25-26H,15-16H2,1H3/t23-,25+,26-/m0/s1.

What are the key properties of (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 537.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 1227837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).