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

C32H34ClN3O6 — CID 135587360

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587360) has the molecular formula C32H34ClN3O6 and a molecular weight of 592.09 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587360
• Molecular Formula: C32H34ClN3O6
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.21
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-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)cc1OCC
• InChI: InChI=1S/C32H34ClN3O6/c1-6-41-25-11-9-20(16-27(25)42-7-2)31-28-29(21-17-22(33)18(3)14-23(21)37)34-35-30(28)32(38)36(31)13-12-19-8-10-24(39-4)26(15-19)40-5/h8-11,14-17,31,37H,6-7,12-13H2,1-5H3,(H,34,35)
• InChIKey: UBRORBSJJSLKJJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	6.35
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)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587360) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-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)cc1OCC.

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

The InChIKey is UBRORBSJJSLKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O6/c1-6-41-25-11-9-20(16-27(25)42-7-2)31-28-29(21-17-22(33)18(3)14-23(21)37)34-35-30(28)32(38)36(31)13-12-19-8-10-24(39-4)26(15-19)40-5/h8-11,14-17,31,37H,6-7,12-13H2,1-5H3,(H,34,35).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 592.09 g/mol, XLogP of 6.35, 11 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)-4-(3,4-diethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).