(3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C28H23BrN6O4 — CID 98421439

About (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98421439) has the molecular formula C28H23BrN6O4 and a molecular weight of 587.43 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98421439
• Molecular Formula: C28H23BrN6O4
• Molecular Weight: 587.43 g/mol
• Exact Mass: 586.10
• IUPAC Name: (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)C1=O
• InChI: InChI=1S/C28H23BrN6O4/c1-39-23-10-6-5-9-21(23)34-27(37)25-26(28(34)38)33(32-30-25)16-24(36)35-22(18-7-3-2-4-8-18)15-20(31-35)17-11-13-19(29)14-12-17/h2-14,22,25-26H,15-16H2,1H3/t22-,25-,26+/m1/s1
• InChIKey: NLMBSZGEEWFHSO-RCXJIHSJSA-N
• XLogP: 4.13
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.43
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98421439) is (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)C1=O.

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

The InChIKey is NLMBSZGEEWFHSO-RCXJIHSJSA-N. The full InChI is InChI=1S/C28H23BrN6O4/c1-39-23-10-6-5-9-21(23)34-27(37)25-26(28(34)38)33(32-30-25)16-24(36)35-22(18-7-3-2-4-8-18)15-20(31-35)17-11-13-19(29)14-12-17/h2-14,22,25-26H,15-16H2,1H3/t22-,25-,26+/m1/s1.

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

(3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 587.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98421439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).