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

C28H23ClN6O3 — CID 98272463

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

(3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98272463) has the molecular formula C28H23ClN6O3 and a molecular weight of 526.98 g/mol. Its IUPAC name is (3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98272463
• Molecular Formula: C28H23ClN6O3
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.15
• IUPAC Name: (3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccc(Cl)cc5)C[C@H]4c4ccccc4)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C28H23ClN6O3/c1-17-7-13-21(14-8-17)34-27(37)25-26(28(34)38)33(32-30-25)16-24(36)35-23(19-5-3-2-4-6-19)15-22(31-35)18-9-11-20(29)12-10-18/h2-14,23,25-26H,15-16H2,1H3/t23-,25-,26-/m0/s1
• InChIKey: SOWMTRJNNUVSAC-RNXOBYDBSA-N
• XLogP: 4.32
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98272463) is (3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)N4N=C(c5ccc(Cl)cc5)C[C@H]4c4ccccc4)[C@@H]3C2=O)cc1.

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

The InChIKey is SOWMTRJNNUVSAC-RNXOBYDBSA-N. The full InChI is InChI=1S/C28H23ClN6O3/c1-17-7-13-21(14-8-17)34-27(37)25-26(28(34)38)33(32-30-25)16-24(36)35-23(19-5-3-2-4-6-19)15-22(31-35)18-9-11-20(29)12-10-18/h2-14,23,25-26H,15-16H2,1H3/t23-,25-,26-/m0/s1.

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

(3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 526.98 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98272463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).