5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C33H37N3O4 — CID 135586323

About 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586323) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586323
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC
• InChI: InChI=1S/C33H37N3O4/c1-5-7-11-16-40-26-15-14-24(19-27(26)39-6-2)31-28-29(25-18-21(3)17-22(4)32(25)37)34-35-30(28)33(38)36(31)20-23-12-9-8-10-13-23/h8-10,12-15,17-19,31,37H,5-7,11,16,20H2,1-4H3,(H,34,35)
• InChIKey: XRLAPOHUXIGLPH-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586323) is 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC.

What is the InChIKey of 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is XRLAPOHUXIGLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-5-7-11-16-40-26-15-14-24(19-27(26)39-6-2)31-28-29(25-18-21(3)17-22(4)32(25)37)34-35-30(28)33(38)36(31)20-23-12-9-8-10-13-23/h8-10,12-15,17-19,31,37H,5-7,11,16,20H2,1-4H3,(H,34,35).

What are the key properties of 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 539.68 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).