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

C31H32ClN3O5 — CID 135587264

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

4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587264) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587264
• Molecular Formula: C31H32ClN3O5
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC
• InChI: InChI=1S/C31H32ClN3O5/c1-5-6-13-40-25-12-9-20(15-26(25)39-4)30-27-28(22-16-23(32)18(2)14-24(22)36)33-34-29(27)31(37)35(30)17-19-7-10-21(38-3)11-8-19/h7-12,14-16,30,36H,5-6,13,17H2,1-4H3,(H,33,34)
• InChIKey: AJNQSNKOWXPNFA-UHFFFAOYSA-N
• XLogP: 6.69
• 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	562.07
LogP ≤ 5	6.69
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-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587264) is 4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-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-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC.

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

The InChIKey is AJNQSNKOWXPNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O5/c1-5-6-13-40-25-12-9-20(15-26(25)39-4)30-27-28(22-16-23(32)18(2)14-24(22)36)33-34-29(27)31(37)35(30)17-19-7-10-21(38-3)11-8-19/h7-12,14-16,30,36H,5-6,13,17H2,1-4H3,(H,33,34).

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

4-(4-butoxy-3-methoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 562.07 g/mol, XLogP of 6.69, 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-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).