4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H37N3O5 — CID 135786230

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

4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786230) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786230
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC
• InChI: InChI=1S/C29H37N3O5/c1-6-8-14-37-22-11-10-20(17-23(22)36-7-2)28-25-26(24-19(4)15-18(3)16-21(24)33)30-31-27(25)29(34)32(28)12-9-13-35-5/h10-11,15-17,28,33H,6-9,12-14H2,1-5H3,(H,30,31)
• InChIKey: LTBXUZLYYJRPIX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786230) is 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC.

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

The InChIKey is LTBXUZLYYJRPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-6-8-14-37-22-11-10-20(17-23(22)36-7-2)28-25-26(24-19(4)15-18(3)16-21(24)33)30-31-27(25)29(34)32(28)12-9-13-35-5/h10-11,15-17,28,33H,6-9,12-14H2,1-5H3,(H,30,31).

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

4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 507.63 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).