3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H32ClN3O4 — CID 135587414

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587414) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587414
• Molecular Formula: C27H32ClN3O4
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.21
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
• InChI: InChI=1S/C27H32ClN3O4/c1-5-12-35-19-9-7-18(8-10-19)26-23-24(20-15-21(28)17(4)14-22(20)32)29-30-25(23)27(33)31(26)11-6-13-34-16(2)3/h7-10,14-16,26,32H,5-6,11-13H2,1-4H3,(H,29,30)
• InChIKey: OWJCOEHLXJLOMQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587414) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1.

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

The InChIKey is OWJCOEHLXJLOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-5-12-35-19-9-7-18(8-10-19)26-23-24(20-15-21(28)17(4)14-22(20)32)29-30-25(23)27(33)31(26)11-6-13-34-16(2)3/h7-10,14-16,26,32H,5-6,11-13H2,1-4H3,(H,29,30).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 498.02 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).