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

C31H32ClN3O7 — CID 135587340

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587340) has the molecular formula C31H32ClN3O7 and a molecular weight of 594.06 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587340
• Molecular Formula: C31H32ClN3O7
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.19
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)c(C)cc4O)c3C2c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C31H32ClN3O7/c1-16-11-21(36)19(15-20(16)32)27-26-28(34-33-27)31(37)35(10-9-17-7-8-22(38-2)23(12-17)39-3)29(26)18-13-24(40-4)30(42-6)25(14-18)41-5/h7-8,11-15,29,36H,9-10H2,1-6H3,(H,33,34)
• InChIKey: YJLUODHIOJSJGM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587340) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)c(C)cc4O)c3C2c2cc(OC)c(OC)c(OC)c2)cc1OC.

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

The InChIKey is YJLUODHIOJSJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O7/c1-16-11-21(36)19(15-20(16)32)27-26-28(34-33-27)31(37)35(10-9-17-7-8-22(38-2)23(12-17)39-3)29(26)18-13-24(40-4)30(42-6)25(14-18)41-5/h7-8,11-15,29,36H,9-10H2,1-6H3,(H,33,34).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 594.06 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).