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

C33H36ClN3O5 — CID 135587288

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587288) has the molecular formula C33H36ClN3O5 and a molecular weight of 590.12 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587288
• Molecular Formula: C33H36ClN3O5
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.23
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC
• InChI: InChI=1S/C33H36ClN3O5/c1-5-6-7-8-15-42-27-14-11-22(17-28(27)41-4)32-29-30(24-18-25(34)20(2)16-26(24)38)35-36-31(29)33(39)37(32)19-21-9-12-23(40-3)13-10-21/h9-14,16-18,32,38H,5-8,15,19H2,1-4H3,(H,35,36)
• InChIKey: NIVHNYYTQWLNFE-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	7.47
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 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587288) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(OC)cc2)cc1OC.

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

The InChIKey is NIVHNYYTQWLNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O5/c1-5-6-7-8-15-42-27-14-11-22(17-28(27)41-4)32-29-30(24-18-25(34)20(2)16-26(24)38)35-36-31(29)33(39)37(32)19-21-9-12-23(40-3)13-10-21/h9-14,16-18,32,38H,5-8,15,19H2,1-4H3,(H,35,36).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 590.12 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hexoxy-3-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).