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

C22H22BrN3O2 — CID 135675160

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

4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675160) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135675160
• Molecular Formula: C22H22BrN3O2
• Molecular Weight: 440.34 g/mol
• Exact Mass: 439.09
• IUPAC Name: 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Br)c1
• InChI: InChI=1S/C22H22BrN3O2/c1-2-3-6-12-26-21(14-8-7-9-15(23)13-14)18-19(24-25-20(18)22(26)28)16-10-4-5-11-17(16)27/h4-5,7-11,13,21,27H,2-3,6,12H2,1H3,(H,24,25)
• InChIKey: CRBRICNNJPDYNN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.34
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135675160) is 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Br)c1.

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

The InChIKey is CRBRICNNJPDYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-2-3-6-12-26-21(14-8-7-9-15(23)13-14)18-19(24-25-20(18)22(26)28)16-10-4-5-11-17(16)27/h4-5,7-11,13,21,27H,2-3,6,12H2,1H3,(H,24,25).

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

4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 440.34 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).