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

C27H32N4O3 — CID 43855885

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

4-(4-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855885) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855885
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: 4-(4-butoxyphenyl)-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)cc1
• InChI: InChI=1S/C27H32N4O3/c1-2-3-17-34-22-11-9-21(10-12-22)26-23-24(20-7-5-4-6-8-20)28-29-25(23)27(32)31(26)14-13-30-15-18-33-19-16-30/h4-12,26H,2-3,13-19H2,1H3,(H,28,29)
• InChIKey: XAJGYQUDLYGSKA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.13
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-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855885) is 4-(4-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxyphenyl)-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)cc1.

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

The InChIKey is XAJGYQUDLYGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-2-3-17-34-22-11-9-21(10-12-22)26-23-24(20-7-5-4-6-8-20)28-29-25(23)27(32)31(26)14-13-30-15-18-33-19-16-30/h4-12,26H,2-3,13-19H2,1H3,(H,28,29).

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

4-(4-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 460.58 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxyphenyl)-5-(2-morpholin-4-ylethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).