4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C34H39N3O5 — CID 135786239

About 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786239) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786239
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1OCC
• InChI: InChI=1S/C34H39N3O5/c1-6-8-17-42-27-14-11-24(20-28(27)41-7-2)33-30-31(29-22(4)18-21(3)19-26(29)38)35-36-32(30)34(39)37(33)16-15-23-9-12-25(40-5)13-10-23/h9-14,18-20,33,38H,6-8,15-17H2,1-5H3,(H,35,36)
• InChIKey: HWLGZGIOCLRQNL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786239) is 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)cc1OCC.

What is the InChIKey of 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is HWLGZGIOCLRQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-6-8-17-42-27-14-11-24(20-28(27)41-7-2)33-30-31(29-22(4)18-21(3)19-26(29)38)35-36-32(30)34(39)37(33)16-15-23-9-12-25(40-5)13-10-23/h9-14,18-20,33,38H,6-8,15-17H2,1-5H3,(H,35,36).

What are the key properties of 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 569.70 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).