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

C26H31N3O4 — CID 43858666

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

4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858666) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858666
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccc(OCC)c(OC)c1
• InChI: InChI=1S/C26H31N3O4/c1-5-7-8-15-29-25(18-11-14-20(33-6-2)21(16-18)32-4)22-23(27-28-24(22)26(29)30)17-9-12-19(31-3)13-10-17/h9-14,16,25H,5-8,15H2,1-4H3,(H,27,28)
• InChIKey: MXLFSXPSLBMORV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858666) is 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

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

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

The InChIKey is MXLFSXPSLBMORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-7-8-15-29-25(18-11-14-20(33-6-2)21(16-18)32-4)22-23(27-28-24(22)26(29)30)17-9-12-19(31-3)13-10-17/h9-14,16,25H,5-8,15H2,1-4H3,(H,27,28).

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

4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 449.55 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).