5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H33N3O3 — CID 135555207

About 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135555207) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135555207
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1
• InChI: InChI=1S/C27H33N3O3/c1-3-5-7-10-18-33-20-15-13-19(14-16-20)26-23-24(21-11-8-9-12-22(21)31)28-29-25(23)27(32)30(26)17-6-4-2/h8-9,11-16,26,31H,3-7,10,17-18H2,1-2H3,(H,28,29)
• InChIKey: YAEKDSJXZKZLSM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	6.09
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 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135555207) is 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCC)cc1.

What is the InChIKey of 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is YAEKDSJXZKZLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-3-5-7-10-18-33-20-15-13-19(14-16-20)26-23-24(21-11-8-9-12-22(21)31)28-29-25(23)27(32)30(26)17-6-4-2/h8-9,11-16,26,31H,3-7,10,17-18H2,1-2H3,(H,28,29).

What are the key properties of 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 447.58 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135555207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).