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

C32H43N3O5 — CID 135786278

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

4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786278) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786278
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: 4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1OCCC(C)C
• InChI: InChI=1S/C32H43N3O5/c1-8-38-26-18-23(10-11-25(26)40-15-12-19(2)3)31-28-29(27-22(7)16-21(6)17-24(27)36)33-34-30(28)32(37)35(31)13-9-14-39-20(4)5/h10-11,16-20,31,36H,8-9,12-15H2,1-7H3,(H,33,34)
• InChIKey: UIYBYBDPVCWFDC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786278) is 4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-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-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1OCCC(C)C.

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

The InChIKey is UIYBYBDPVCWFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-8-38-26-18-23(10-11-25(26)40-15-12-19(2)3)31-28-29(27-22(7)16-21(6)17-24(27)36)33-34-30(28)32(37)35(31)13-9-14-39-20(4)5/h10-11,16-20,31,36H,8-9,12-15H2,1-7H3,(H,33,34).

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

4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 549.71 g/mol, XLogP of 6.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).