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

C28H19F5N6O4 — CID 4676373

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

3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 4676373) has the molecular formula C28H19F5N6O4 and a molecular weight of 598.49 g/mol. Its IUPAC name is 3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: 3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 4676373
• Molecular Formula: C28H19F5N6O4
• Molecular Weight: 598.49 g/mol
• Exact Mass: 598.14
• IUPAC Name: 3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2N=NC3C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C32)cc1
• InChI: InChI=1S/C28H19F5N6O4/c1-43-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)35-39(17)18(40)12-37-26-24(34-36-37)27(41)38(28(26)42)25-22(32)20(30)19(29)21(31)23(25)33/h2-10,17,24,26H,11-12H2,1H3
• InChIKey: ZZNPIEREKWRSKP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 4676373) is 3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for 3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2N=NC3C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C32)cc1.

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

The InChIKey is ZZNPIEREKWRSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N6O4/c1-43-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)35-39(17)18(40)12-37-26-24(34-36-37)27(41)38(28(26)42)25-22(32)20(30)19(29)21(31)23(25)33/h2-10,17,24,26H,11-12H2,1H3.

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

3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 598.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(2,3,4,5,6-pentafluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 4676373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).