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

C31H32ClN3O6 — CID 135587333

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587333) has the molecular formula C31H32ClN3O6 and a molecular weight of 578.07 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587333
• Molecular Formula: C31H32ClN3O6
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.20
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C31H32ClN3O6/c1-6-41-24-10-8-19(15-26(24)40-5)30-27-28(20-16-21(32)17(2)13-22(20)36)33-34-29(27)31(37)35(30)12-11-18-7-9-23(38-3)25(14-18)39-4/h7-10,13-16,30,36H,6,11-12H2,1-5H3,(H,33,34)
• InChIKey: QNPOOOQOVTYLQA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587333) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC.

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

The InChIKey is QNPOOOQOVTYLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O6/c1-6-41-24-10-8-19(15-26(24)40-5)30-27-28(20-16-21(32)17(2)13-22(20)36)33-34-29(27)31(37)35(30)12-11-18-7-9-23(38-3)25(14-18)39-4/h7-10,13-16,30,36H,6,11-12H2,1-5H3,(H,33,34).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 578.07 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).