5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H27N3O4 — CID 135657112

About 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657112) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135657112
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1
• InChI: InChI=1S/C25H27N3O4/c1-3-15-32-18-12-10-17(11-13-18)24-21-22(19-8-5-6-9-20(19)29)26-27-23(21)25(30)28(24)14-7-16-31-4-2/h3,5-6,8-13,24,29H,1,4,7,14-16H2,2H3,(H,26,27)
• InChIKey: BQQXWKBYMJRMFU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	4.32
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 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657112) is 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1.

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

The InChIKey is BQQXWKBYMJRMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-15-32-18-12-10-17(11-13-18)24-21-22(19-8-5-6-9-20(19)29)26-27-23(21)25(30)28(24)14-7-16-31-4-2/h3,5-6,8-13,24,29H,1,4,7,14-16H2,2H3,(H,26,27).

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

5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 433.51 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).