4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H29N3O3 — CID 43856580

About 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856580) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43856580
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C25H29N3O3/c1-4-6-7-14-28-24(18-12-13-19(29)20(15-18)31-5-2)21-22(26-27-23(21)25(28)30)17-10-8-16(3)9-11-17/h8-13,15,24,29H,4-7,14H2,1-3H3,(H,26,27)
• InChIKey: QZTYSACAEDKEBJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	5.22
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 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856580) is 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(O)c(OCC)c1.

What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is QZTYSACAEDKEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-6-7-14-28-24(18-12-13-19(29)20(15-18)31-5-2)21-22(26-27-23(21)25(28)30)17-10-8-16(3)9-11-17/h8-13,15,24,29H,4-7,14H2,1-3H3,(H,26,27).

What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 419.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).