4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H30ClN3O3 — CID 135586885

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

4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586885) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586885
• Molecular Formula: C26H30ClN3O3
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.20
• IUPAC Name: 4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCC)c1
• InChI: InChI=1S/C26H30ClN3O3/c1-4-6-11-30-25(17-9-8-10-18(14-17)33-12-7-5-2)22-23(28-29-24(22)26(30)32)19-15-20(27)16(3)13-21(19)31/h8-10,13-15,25,31H,4-7,11-12H2,1-3H3,(H,28,29)
• InChIKey: AYEIGEBPXCJRAW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	6.27
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-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586885) is 4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCC)c1.

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

The InChIKey is AYEIGEBPXCJRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-4-6-11-30-25(17-9-8-10-18(14-17)33-12-7-5-2)22-23(28-29-24(22)26(30)32)19-15-20(27)16(3)13-21(19)31/h8-10,13-15,25,31H,4-7,11-12H2,1-3H3,(H,28,29).

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

4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 468.00 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).