4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C31H32ClN3O5 — CID 135670215

About 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670215) has the molecular formula C31H32ClN3O5 and a molecular weight of 562.07 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135670215
• Molecular Formula: C31H32ClN3O5
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1cccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C31H32ClN3O5/c1-4-5-15-40-22-8-6-7-20(17-22)30-27-28(23-18-21(32)10-11-24(23)36)33-34-29(27)31(37)35(30)14-13-19-9-12-25(38-2)26(16-19)39-3/h6-12,16-18,30,36H,4-5,13-15H2,1-3H3,(H,33,34)
• InChIKey: FHVKTVOILIBWIU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	6.42
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-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670215) is 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is FHVKTVOILIBWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O5/c1-4-5-15-40-22-8-6-7-20(17-22)30-27-28(23-18-21(32)10-11-24(23)36)33-34-29(27)31(37)35(30)14-13-19-9-12-25(38-2)26(16-19)39-3/h6-12,16-18,30,36H,4-5,13-15H2,1-3H3,(H,33,34).

What are the key properties of 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 562.07 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).