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

C27H19BrCl2N6O3 — CID 100815361

About (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 100815361) has the molecular formula C27H19BrCl2N6O3 and a molecular weight of 626.30 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 100815361
• Molecular Formula: C27H19BrCl2N6O3
• Molecular Weight: 626.30 g/mol
• Exact Mass: 624.01
• IUPAC Name: (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)C(=O)N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H19BrCl2N6O3/c28-17-11-9-15(10-12-17)20-13-21(16-5-2-1-3-6-16)36(32-20)22(37)14-34-25-23(31-33-34)26(38)35(27(25)39)24-18(29)7-4-8-19(24)30/h1-12,21,23,25H,13-14H2/t21-,23-,25+/m1/s1
• InChIKey: LIUXDEHBQUIULJ-PFATUAPWSA-N
• XLogP: 5.43
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.30
LogP ≤ 5	5.43
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,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 100815361) is (3aS,6aR)-3-[2-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)C(=O)N1c1c(Cl)cccc1Cl.

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

The InChIKey is LIUXDEHBQUIULJ-PFATUAPWSA-N. The full InChI is InChI=1S/C27H19BrCl2N6O3/c28-17-11-9-15(10-12-17)20-13-21(16-5-2-1-3-6-16)36(32-20)22(37)14-34-25-23(31-33-34)26(38)35(27(25)39)24-18(29)7-4-8-19(24)30/h1-12,21,23,25H,13-14H2/t21-,23-,25+/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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 626.30 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 100815361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).