4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H24FN3O3 — CID 135785591

About 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785591) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135785591
• Molecular Formula: C23H24FN3O3
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.18
• IUPAC Name: 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(F)cc1
• InChI: InChI=1S/C23H24FN3O3/c1-13-11-14(2)18(17(28)12-13)20-19-21(26-25-20)23(29)27(9-4-10-30-3)22(19)15-5-7-16(24)8-6-15/h5-8,11-12,22,28H,4,9-10H2,1-3H3,(H,25,26)
• InChIKey: OFQZMXZCEWKCFZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	4.12
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 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785591) is 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(F)cc1.

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

The InChIKey is OFQZMXZCEWKCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-13-11-14(2)18(17(28)12-13)20-19-21(26-25-20)23(29)27(9-4-10-30-3)22(19)15-5-7-16(24)8-6-15/h5-8,11-12,22,28H,4,9-10H2,1-3H3,(H,25,26).

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

4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 409.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).