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

C28H24N6O3 — CID 5071313

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

3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 5071313) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-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-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 5071313
• Molecular Formula: C28H24N6O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)C3N=NN(CC(=O)N4N=C(c5ccccc5)CC4c4ccccc4)C3C2=O)cc1
• InChI: InChI=1S/C28H24N6O3/c1-18-12-14-21(15-13-18)33-27(36)25-26(28(33)37)32(31-29-25)17-24(35)34-23(20-10-6-3-7-11-20)16-22(30-34)19-8-4-2-5-9-19/h2-15,23,25-26H,16-17H2,1H3
• InChIKey: KNFBOQNCFIDGFB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	3.67
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 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-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-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 5071313) is 3-[2-(3,5-diphenyl-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 3-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-methylphenyl)-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-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)C3N=NN(CC(=O)N4N=C(c5ccccc5)CC4c4ccccc4)C3C2=O)cc1.

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

The InChIKey is KNFBOQNCFIDGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-18-12-14-21(15-13-18)33-27(36)25-26(28(33)37)32(31-29-25)17-24(35)34-23(20-10-6-3-7-11-20)16-22(30-34)19-8-4-2-5-9-19/h2-15,23,25-26H,16-17H2,1H3.

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

3-[2-(3,5-diphenyl-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 492.54 g/mol, XLogP of 3.67, 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-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 5071313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).