3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H32ClN3O3 — CID 135669748

About 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669748) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669748
• Molecular Formula: C27H32ClN3O3
• Molecular Weight: 482.02 g/mol
• Exact Mass: 481.21
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCCC)cc1
• InChI: InChI=1S/C27H32ClN3O3/c1-3-5-7-15-31-26(18-9-12-20(13-10-18)34-16-8-6-4-2)23-24(29-30-25(23)27(31)33)21-17-19(28)11-14-22(21)32/h9-14,17,26,32H,3-8,15-16H2,1-2H3,(H,29,30)
• InChIKey: WXRATQCPAZGOFJ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.02
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
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-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669748) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCCC)cc1.

What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is WXRATQCPAZGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-3-5-7-15-31-26(18-9-12-20(13-10-18)34-16-8-6-4-2)23-24(29-30-25(23)27(31)33)21-17-19(28)11-14-22(21)32/h9-14,17,26,32H,3-8,15-16H2,1-2H3,(H,29,30).

What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 482.02 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).