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

C26H31N3O5 — CID 4899053

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

3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4899053) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 4899053
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: 3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O
• InChI: InChI=1S/C26H31N3O5/c1-14(2)34-10-6-9-29-24(17-7-8-19(30)20(13-17)33-5)21-22(27-28-23(21)26(29)32)18-12-15(3)11-16(4)25(18)31/h7-8,11-14,24,30-31H,6,9-10H2,1-5H3,(H,27,28)
• InChIKey: BBYPINCJJRKFIZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 107.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
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-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4899053) is 3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O.

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

The InChIKey is BBYPINCJJRKFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-14(2)34-10-6-9-29-24(17-7-8-19(30)20(13-17)33-5)21-22(27-28-23(21)26(29)32)18-12-15(3)11-16(4)25(18)31/h7-8,11-14,24,30-31H,6,9-10H2,1-5H3,(H,27,28).

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

3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 465.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4899053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).