3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C31H31ClFN3O3 — CID 135587237

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587237) has the molecular formula C31H31ClFN3O3 and a molecular weight of 548.06 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587237
• Molecular Formula: C31H31ClFN3O3
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.20
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H31ClFN3O3/c1-3-4-5-6-15-39-23-13-9-21(10-14-23)30-27-28(24-17-25(32)19(2)16-26(24)37)34-35-29(27)31(38)36(30)18-20-7-11-22(33)12-8-20/h7-14,16-17,30,37H,3-6,15,18H2,1-2H3,(H,34,35)
• InChIKey: ONJZXUBXXVNXTE-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	7.59
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-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587237) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1.

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

The InChIKey is ONJZXUBXXVNXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O3/c1-3-4-5-6-15-39-23-13-9-21(10-14-23)30-27-28(24-17-25(32)19(2)16-26(24)37)34-35-29(27)31(38)36(30)18-20-7-11-22(33)12-8-20/h7-14,16-17,30,37H,3-6,15,18H2,1-2H3,(H,34,35).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 548.06 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-hexoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).