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

C25H28ClN3O5 — CID 135586764

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586764) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586764
• Molecular Formula: C25H28ClN3O5
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.17
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC)cc1OC
• InChI: InChI=1S/C25H28ClN3O5/c1-5-34-19-8-7-15(12-20(19)33-4)24-21-22(16-13-17(26)14(2)11-18(16)30)27-28-23(21)25(31)29(24)9-6-10-32-3/h7-8,11-13,24,30H,5-6,9-10H2,1-4H3,(H,27,28)
• InChIKey: OFYFULKMWSPCLA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	4.73
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-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586764) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC)cc1OC.

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

The InChIKey is OFYFULKMWSPCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-5-34-19-8-7-15(12-20(19)33-4)24-21-22(16-13-17(26)14(2)11-18(16)30)27-28-23(21)25(31)29(24)9-6-10-32-3/h7-8,11-13,24,30H,5-6,9-10H2,1-4H3,(H,27,28).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 485.97 g/mol, XLogP of 4.73, 9 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-ethoxy-3-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).