4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H36N4O4 — CID 43855939

About 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855939) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855939
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCN2CCOCC2)cc1OCC
• InChI: InChI=1S/C29H36N4O4/c1-3-5-17-37-23-12-11-22(20-24(23)36-4-2)28-25-26(21-9-7-6-8-10-21)30-31-27(25)29(34)33(28)14-13-32-15-18-35-19-16-32/h6-12,20,28H,3-5,13-19H2,1-2H3,(H,30,31)
• InChIKey: NGKMRIQYYKTFPA-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 79.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855939) is 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCN2CCOCC2)cc1OCC.

What is the InChIKey of 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is NGKMRIQYYKTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-3-5-17-37-23-12-11-22(20-24(23)36-4-2)28-25-26(21-9-7-6-8-10-21)30-31-27(25)29(34)33(28)14-13-32-15-18-35-19-16-32/h6-12,20,28H,3-5,13-19H2,1-2H3,(H,30,31).

What are the key properties of 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 504.63 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-3-ethoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).