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

C26H29N3O4 — CID 135586005

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

3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586005) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586005
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(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)N2CCCOC)cc1
• InChI: InChI=1S/C26H29N3O4/c1-5-12-33-19-9-7-18(8-10-19)24-21-22(20-15-16(2)14-17(3)25(20)30)27-28-23(21)26(31)29(24)11-6-13-32-4/h5,7-10,14-15,24,30H,1,6,11-13H2,2-4H3,(H,27,28)
• InChIKey: HJZMINOSOTVXGC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586005) is 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(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)N2CCCOC)cc1.

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

The InChIKey is HJZMINOSOTVXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-5-12-33-19-9-7-18(8-10-19)24-21-22(20-15-16(2)14-17(3)25(20)30)27-28-23(21)26(31)29(24)11-6-13-32-4/h5,7-10,14-15,24,30H,1,6,11-13H2,2-4H3,(H,27,28).

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

3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 447.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).