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

C33H36ClN3O6 — CID 135670204

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

3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670204) has the molecular formula C33H36ClN3O6 and a molecular weight of 606.12 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135670204
• Molecular Formula: C33H36ClN3O6
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.23
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(OCCC(C)C)c(OC)c2)cc1OC
• InChI: InChI=1S/C33H36ClN3O6/c1-19(2)13-15-43-26-11-7-21(17-28(26)42-5)32-29-30(23-18-22(34)8-9-24(23)38)35-36-31(29)33(39)37(32)14-12-20-6-10-25(40-3)27(16-20)41-4/h6-11,16-19,32,38H,12-15H2,1-5H3,(H,35,36)
• InChIKey: HJOYKZQFNCPASJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670204) is 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(OCCC(C)C)c(OC)c2)cc1OC.

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

The InChIKey is HJOYKZQFNCPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O6/c1-19(2)13-15-43-26-11-7-21(17-28(26)42-5)32-29-30(23-18-22(34)8-9-24(23)38)35-36-31(29)33(39)37(32)14-12-20-6-10-25(40-3)27(16-20)41-4/h6-11,16-19,32,38H,12-15H2,1-5H3,(H,35,36).

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

3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 606.12 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).