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

C28H33N3O6S — CID 135571490

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

4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571490) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135571490
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1OC
• InChI: InChI=1S/C28H33N3O6S/c1-5-6-10-37-22-8-7-18(14-23(22)36-4)27-24-25(20-12-16(2)17(3)13-21(20)32)29-30-26(24)28(33)31(27)19-9-11-38(34,35)15-19/h7-8,12-14,19,27,32H,5-6,9-11,15H2,1-4H3,(H,29,30)
• InChIKey: FPDDTVUJZAARKG-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 121.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.32
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 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571490) is 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1OC.

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

The InChIKey is FPDDTVUJZAARKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-5-6-10-37-22-8-7-18(14-23(22)36-4)27-24-25(20-12-16(2)17(3)13-21(20)32)29-30-26(24)28(33)31(27)19-9-11-38(34,35)15-19/h7-8,12-14,19,27,32H,5-6,9-11,15H2,1-4H3,(H,29,30).

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

4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 539.65 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).