4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H31N3O2 — CID 43856985

About 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856985) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856985
• Molecular Formula: C26H31N3O2
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.24
• IUPAC Name: 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C(C)(C)C)cc1
• InChI: InChI=1S/C26H31N3O2/c1-6-7-16-31-20-14-12-19(13-15-20)24-21-22(18-10-8-17(2)9-11-18)27-28-23(21)25(30)29(24)26(3,4)5/h8-15,24H,6-7,16H2,1-5H3,(H,27,28)
• InChIKey: FXBSVHVIARYYKG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856985) is 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C(C)(C)C)cc1.

What is the InChIKey of 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is FXBSVHVIARYYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-6-7-16-31-20-14-12-19(13-15-20)24-21-22(18-10-8-17(2)9-11-18)27-28-23(21)25(30)29(24)26(3,4)5/h8-15,24H,6-7,16H2,1-5H3,(H,27,28).

What are the key properties of 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 417.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).