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

C24H27N3O2 — CID 43855897

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

4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855897) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855897
• Molecular Formula: C24H27N3O2
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.21
• IUPAC Name: 4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCC)cc1
• InChI: InChI=1S/C24H27N3O2/c1-3-5-16-29-19-13-11-18(12-14-19)23-20-21(17-9-7-6-8-10-17)25-26-22(20)24(28)27(23)15-4-2/h6-14,23H,3-5,15-16H2,1-2H3,(H,25,26)
• InChIKey: FSOYZYNYIYVRRI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855897) is 4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCC)cc1.

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

The InChIKey is FSOYZYNYIYVRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-3-5-16-29-19-13-11-18(12-14-19)23-20-21(17-9-7-6-8-10-17)25-26-22(20)24(28)27(23)15-4-2/h6-14,23H,3-5,15-16H2,1-2H3,(H,25,26).

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

4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 389.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxyphenyl)-3-phenyl-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).