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

C36H43N3O6 — CID 135586588

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

5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586588) has the molecular formula C36H43N3O6 and a molecular weight of 613.75 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586588
• Molecular Formula: C36H43N3O6
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.32
• IUPAC Name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-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)N2CCc2ccc(OC)c(OC)c2)cc1OCC
• InChI: InChI=1S/C36H43N3O6/c1-7-9-10-17-45-28-14-12-25(21-30(28)44-8-2)34-31-32(26-19-22(3)18-23(4)35(26)40)37-38-33(31)36(41)39(34)16-15-24-11-13-27(42-5)29(20-24)43-6/h11-14,18-21,34,40H,7-10,15-17H2,1-6H3,(H,37,38)
• InChIKey: LXJHPNKMZPZOEJ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586588) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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)N2CCc2ccc(OC)c(OC)c2)cc1OCC.

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

The InChIKey is LXJHPNKMZPZOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-7-9-10-17-45-28-14-12-25(21-30(28)44-8-2)34-31-32(26-19-22(3)18-23(4)35(26)40)37-38-33(31)36(41)39(34)16-15-24-11-13-27(42-5)29(20-24)43-6/h11-14,18-21,34,40H,7-10,15-17H2,1-6H3,(H,37,38).

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

5-[2-(3,4-dimethoxyphenyl)ethyl]-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 613.75 g/mol, XLogP of 7.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-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 135586588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).