4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H35N3O4 — CID 135786161

About 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786161) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786161
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C28H35N3O4/c1-6-9-10-13-31-27(19-11-12-21(34-7-2)22(16-19)35-8-3)24-25(29-30-26(24)28(31)33)23-18(5)14-17(4)15-20(23)32/h11-12,14-16,27,32H,6-10,13H2,1-5H3,(H,29,30)
• InChIKey: HHMAUZCAHHECMF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.93
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 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786161) is 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCC)c(OCC)c1.

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

The InChIKey is HHMAUZCAHHECMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-9-10-13-31-27(19-11-12-21(34-7-2)22(16-19)35-8-3)24-25(29-30-26(24)28(31)33)23-18(5)14-17(4)15-20(23)32/h11-12,14-16,27,32H,6-10,13H2,1-5H3,(H,29,30).

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

4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 477.61 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).