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

C25H28ClN3O4 — CID 135669462

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669462) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669462
• Molecular Formula: C25H28ClN3O4
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCO)cc1
• InChI: InChI=1S/C25H28ClN3O4/c1-2-3-4-5-14-33-18-9-6-16(7-10-18)24-21-22(19-15-17(26)8-11-20(19)31)27-28-23(21)25(32)29(24)12-13-30/h6-11,15,24,30-31H,2-5,12-14H2,1H3,(H,27,28)
• InChIKey: USFYXSBQPOESDP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 98.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669462) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCO)cc1.

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

The InChIKey is USFYXSBQPOESDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-2-3-4-5-14-33-18-9-6-16(7-10-18)24-21-22(19-15-17(26)8-11-20(19)31)27-28-23(21)25(32)29(24)12-13-30/h6-11,15,24,30-31H,2-5,12-14H2,1H3,(H,27,28).

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 469.97 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).