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

C31H33N3O3 — CID 135786078

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

4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786078) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786078
• Molecular Formula: C31H33N3O3
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.25
• IUPAC Name: 4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1cccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)c1
• InChI: InChI=1S/C31H33N3O3/c1-5-6-14-37-24-9-7-8-23(17-24)30-27-28(26-21(4)15-20(3)16-25(26)35)32-33-29(27)31(36)34(30)18-22-12-10-19(2)11-13-22/h7-13,15-17,30,35H,5-6,14,18H2,1-4H3,(H,32,33)
• InChIKey: MZZDLDHMKDPMSI-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	6.63
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)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786078) is 4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)c1.

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

The InChIKey is MZZDLDHMKDPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-5-6-14-37-24-9-7-8-23(17-24)30-27-28(26-21(4)15-20(3)16-25(26)35)32-33-29(27)31(36)34(30)18-22-12-10-19(2)11-13-22/h7-13,15-17,30,35H,5-6,14,18H2,1-4H3,(H,32,33).

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

4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 495.62 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).