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

C23H24BrN3O3 — CID 2983185

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

4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 2983185) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 2983185
• Molecular Formula: C23H24BrN3O3
• Molecular Weight: 470.37 g/mol
• Exact Mass: 469.10
• IUPAC Name: 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2C1c1cccc(Br)c1
• InChI: InChI=1S/C23H24BrN3O3/c1-13-10-17(18(28)11-14(13)2)20-19-21(26-25-20)23(29)27(8-5-9-30-3)22(19)15-6-4-7-16(24)12-15/h4,6-7,10-12,22,28H,5,8-9H2,1-3H3,(H,25,26)
• InChIKey: QVYRSVFGPGHECI-UHFFFAOYSA-N
• XLogP: 4.74
• 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	470.37
LogP ≤ 5	4.74
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 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 2983185) is 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2C1c1cccc(Br)c1.

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

The InChIKey is QVYRSVFGPGHECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-13-10-17(18(28)11-14(13)2)20-19-21(26-25-20)23(29)27(8-5-9-30-3)22(19)15-6-4-7-16(24)12-15/h4,6-7,10-12,22,28H,5,8-9H2,1-3H3,(H,25,26).

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

4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 470.37 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 2983185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).