3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H33N3O3 — CID 135785944

About 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785944) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135785944
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCC)cc1
• InChI: InChI=1S/C27H33N3O3/c1-5-7-8-14-33-20-11-9-19(10-12-20)26-23-24(22-18(4)15-17(3)16-21(22)31)28-29-25(23)27(32)30(26)13-6-2/h9-12,15-16,26,31H,5-8,13-14H2,1-4H3,(H,28,29)
• InChIKey: KCUTWQNWOXRUNG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.92
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-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785944) is 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCC)cc1.

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

The InChIKey is KCUTWQNWOXRUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-7-8-14-33-20-11-9-19(10-12-20)26-23-24(22-18(4)15-17(3)16-21(22)31)28-29-25(23)27(32)30(26)13-6-2/h9-12,15-16,26,31H,5-8,13-14H2,1-4H3,(H,28,29).

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

3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 447.58 g/mol, XLogP of 5.92, 9 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-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).