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

C32H34ClN3O4 — CID 135587091

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

5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587091) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587091
• Molecular Formula: C32H34ClN3O4
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.22
• IUPAC Name: 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC
• InChI: InChI=1S/C32H34ClN3O4/c1-4-6-10-15-40-26-14-13-22(17-27(26)39-5-2)31-28-29(23-18-24(33)20(3)16-25(23)37)34-35-30(28)32(38)36(31)19-21-11-8-7-9-12-21/h7-9,11-14,16-18,31,37H,4-6,10,15,19H2,1-3H3,(H,34,35)
• InChIKey: HIGUVIYNWPKMRH-UHFFFAOYSA-N
• XLogP: 7.46
• 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	560.09
LogP ≤ 5	7.46
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-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587091) is 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC.

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

The InChIKey is HIGUVIYNWPKMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-4-6-10-15-40-26-14-13-22(17-27(26)39-5-2)31-28-29(23-18-24(33)20(3)16-25(23)37)34-35-30(28)32(38)36(31)19-21-11-8-7-9-12-21/h7-9,11-14,16-18,31,37H,4-6,10,15,19H2,1-3H3,(H,34,35).

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

5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 560.09 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).