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

C30H37N3O5 — CID 135586657

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

4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586657) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586657
• Molecular Formula: C30H37N3O5
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OCC
• InChI: InChI=1S/C30H37N3O5/c1-7-13-38-23-11-10-21(17-24(23)36-8-2)28-25-26(22-16-19(5)15-20(6)29(22)34)31-32-27(25)30(35)33(28)12-9-14-37-18(3)4/h7,10-11,15-18,28,34H,1,8-9,12-14H2,2-6H3,(H,31,32)
• InChIKey: FFYYTFPZSXGQRK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586657) is 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OCC.

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

The InChIKey is FFYYTFPZSXGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-7-13-38-23-11-10-21(17-24(23)36-8-2)28-25-26(22-16-19(5)15-20(6)29(22)34)31-32-27(25)30(35)33(28)12-9-14-37-18(3)4/h7,10-11,15-18,28,34H,1,8-9,12-14H2,2-6H3,(H,31,32).

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

4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 519.64 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).