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

C32H35N3O5 — CID 135586496

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

4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586496) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586496
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC
• InChI: InChI=1S/C32H35N3O5/c1-6-7-14-40-25-13-10-22(17-26(25)39-5)30-27-28(24-16-19(2)15-20(3)31(24)36)33-34-29(27)32(37)35(30)18-21-8-11-23(38-4)12-9-21/h8-13,15-17,30,36H,6-7,14,18H2,1-5H3,(H,33,34)
• InChIKey: NNAFOUNTMCISKG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.34
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-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586496) is 4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC.

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

The InChIKey is NNAFOUNTMCISKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-6-7-14-40-25-13-10-22(17-26(25)39-5)30-27-28(24-16-19(2)15-20(3)31(24)36)33-34-29(27)32(37)35(30)18-21-8-11-23(38-4)12-9-21/h8-13,15-17,30,36H,6-7,14,18H2,1-5H3,(H,33,34).

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

4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 541.65 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).