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

C28H35N3O4 — CID 135586648

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

3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586648) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586648
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)c1
• InChI: InChI=1S/C28H35N3O4/c1-6-12-35-21-10-7-9-20(16-21)26-23-24(22-15-18(4)14-19(5)27(22)32)29-30-25(23)28(33)31(26)11-8-13-34-17(2)3/h7,9-10,14-17,26,32H,6,8,11-13H2,1-5H3,(H,29,30)
• InChIKey: KXMAEUKXYUQXGG-UHFFFAOYSA-N
• XLogP: 5.55
• 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	477.61
LogP ≤ 5	5.55
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-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586648) is 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)c1.

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

The InChIKey is KXMAEUKXYUQXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-12-35-21-10-7-9-20(16-21)26-23-24(22-15-18(4)14-19(5)27(22)32)29-30-25(23)28(33)31(26)11-8-13-34-17(2)3/h7,9-10,14-17,26,32H,6,8,11-13H2,1-5H3,(H,29,30).

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

3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 477.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).