3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C27H18F4N6O3 — CID 4766302

About 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 4766302) has the molecular formula C27H18F4N6O3 and a molecular weight of 550.47 g/mol. Its IUPAC name is 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 4766302
• Molecular Formula: C27H18F4N6O3
• Molecular Weight: 550.47 g/mol
• Exact Mass: 550.14
• IUPAC Name: 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1C2N=NN(CC(=O)N3N=C(c4ccccc4)CC3c3ccccc3)C2C(=O)N1c1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C27H18F4N6O3/c28-16-11-17(29)22(31)24(21(16)30)36-26(39)23-25(27(36)40)35(34-32-23)13-20(38)37-19(15-9-5-2-6-10-15)12-18(33-37)14-7-3-1-4-8-14/h1-11,19,23,25H,12-13H2
• InChIKey: GZUCNTPLJFNDCK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 4766302) is 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1C2N=NN(CC(=O)N3N=C(c4ccccc4)CC3c3ccccc3)C2C(=O)N1c1c(F)c(F)cc(F)c1F.

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

The InChIKey is GZUCNTPLJFNDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N6O3/c28-16-11-17(29)22(31)24(21(16)30)36-26(39)23-25(27(36)40)35(34-32-23)13-20(38)37-19(15-9-5-2-6-10-15)12-18(33-37)14-7-3-1-4-8-14/h1-11,19,23,25H,12-13H2.

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

3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 550.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(2,3,5,6-tetrafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 4766302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).