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

C28H22Cl2N6O4 — CID 40737530

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

(3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 40737530) has the molecular formula C28H22Cl2N6O4 and a molecular weight of 577.43 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 40737530
• Molecular Formula: C28H22Cl2N6O4
• Molecular Weight: 577.43 g/mol
• Exact Mass: 576.11
• IUPAC Name: (3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C28H22Cl2N6O4/c1-40-21-12-4-17(5-13-21)23-14-22(16-2-6-18(29)7-3-16)32-36(23)24(37)15-34-26-25(31-33-34)27(38)35(28(26)39)20-10-8-19(30)9-11-20/h2-13,23,25-26H,14-15H2,1H3/t23-,25-,26-/m0/s1
• InChIKey: UVJQZPSMGXPSJC-RNXOBYDBSA-N
• XLogP: 4.67
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.43
LogP ≤ 5	4.67
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,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 40737530) is (3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1.

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

The InChIKey is UVJQZPSMGXPSJC-RNXOBYDBSA-N. The full InChI is InChI=1S/C28H22Cl2N6O4/c1-40-21-12-4-17(5-13-21)23-14-22(16-2-6-18(29)7-3-16)32-36(23)24(37)15-34-26-25(31-33-34)27(38)35(28(26)39)20-10-8-19(30)9-11-20/h2-13,23,25-26H,14-15H2,1H3/t23-,25-,26-/m0/s1.

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

(3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 577.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(4-chlorophenyl)-3-[2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 40737530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).