5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H31N3O4 — CID 135586131

About 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586131) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586131
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCC)cc1OC
• InChI: InChI=1S/C27H31N3O4/c1-6-8-11-30-25(18-9-10-20(34-12-7-2)21(15-18)33-5)22-23(28-29-24(22)27(30)32)19-14-16(3)13-17(4)26(19)31/h7,9-10,13-15,25,31H,2,6,8,11-12H2,1,3-5H3,(H,28,29)
• InChIKey: ZZWMMZGXHLYSDC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586131) is 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCC)cc1OC.

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

The InChIKey is ZZWMMZGXHLYSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-6-8-11-30-25(18-9-10-20(34-12-7-2)21(15-18)33-5)22-23(28-29-24(22)27(30)32)19-14-16(3)13-17(4)26(19)31/h7,9-10,13-15,25,31H,2,6,8,11-12H2,1,3-5H3,(H,28,29).

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

5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 461.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).