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

C24H26ClN3O3 — CID 43857505

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

3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857505) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857505
• Molecular Formula: C24H26ClN3O3
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H26ClN3O3/c1-4-5-6-13-28-23(16-9-12-18(30-2)19(14-16)31-3)20-21(26-27-22(20)24(28)29)15-7-10-17(25)11-8-15/h7-12,14,23H,4-6,13H2,1-3H3,(H,26,27)
• InChIKey: APZSUYBCTAJVFZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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 3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857505) is 3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

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

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

The InChIKey is APZSUYBCTAJVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-4-5-6-13-28-23(16-9-12-18(30-2)19(14-16)31-3)20-21(26-27-22(20)24(28)29)15-7-10-17(25)11-8-15/h7-12,14,23H,4-6,13H2,1-3H3,(H,26,27).

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

3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 439.94 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).