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

C30H31N3O3 — CID 135785843

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

5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785843) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135785843
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: 5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C30H31N3O3/c1-4-5-15-36-23-13-11-22(12-14-23)29-26-27(25-20(3)16-19(2)17-24(25)34)31-32-28(26)30(35)33(29)18-21-9-7-6-8-10-21/h6-14,16-17,29,34H,4-5,15,18H2,1-3H3,(H,31,32)
• InChIKey: OIAXURWHOVPPTF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785843) is 5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1.

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

The InChIKey is OIAXURWHOVPPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-4-5-15-36-23-13-11-22(12-14-23)29-26-27(25-20(3)16-19(2)17-24(25)34)31-32-28(26)30(35)33(29)18-21-9-7-6-8-10-21/h6-14,16-17,29,34H,4-5,15,18H2,1-3H3,(H,31,32).

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

5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 481.60 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).