5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H27N3O2 — CID 43855882

About 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855882) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43855882
• Molecular Formula: C28H27N3O2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.21
• IUPAC Name: 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1cccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2)c1
• InChI: InChI=1S/C28H27N3O2/c1-2-3-17-33-23-16-10-15-22(18-23)27-24-25(21-13-8-5-9-14-21)29-30-26(24)28(32)31(27)19-20-11-6-4-7-12-20/h4-16,18,27H,2-3,17,19H2,1H3,(H,29,30)
• InChIKey: CQWMDUYHUOHHKO-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855882) is 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2)c1.

What is the InChIKey of 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is CQWMDUYHUOHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-2-3-17-33-23-16-10-15-22(18-23)27-24-25(21-13-8-5-9-14-21)29-30-26(24)28(32)31(27)19-20-11-6-4-7-12-20/h4-16,18,27H,2-3,17,19H2,1H3,(H,29,30).

What are the key properties of 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 437.54 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).