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

C26H31N3O3 — CID 135785569

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

3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785569) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135785569
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
• InChI: InChI=1S/C26H31N3O3/c1-15(2)32-12-6-11-29-25(19-9-7-16(3)8-10-19)22-23(27-28-24(22)26(29)31)21-18(5)13-17(4)14-20(21)30/h7-10,13-15,25,30H,6,11-12H2,1-5H3,(H,27,28)
• InChIKey: VZVFZJCPJWWFIC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785569) is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1.

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

The InChIKey is VZVFZJCPJWWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-15(2)32-12-6-11-29-25(19-9-7-16(3)8-10-19)22-23(27-28-24(22)26(29)31)21-18(5)13-17(4)14-20(21)30/h7-10,13-15,25,30H,6,11-12H2,1-5H3,(H,27,28).

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

3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 433.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).