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

C25H26ClN3O5 — CID 135669508

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669508) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669508
• Molecular Formula: C25H26ClN3O5
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.16
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC
• InChI: InChI=1S/C25H26ClN3O5/c1-3-12-34-19-9-6-15(13-20(19)33-4-2)24-21-22(17-14-16(26)7-8-18(17)31)27-28-23(21)25(32)29(24)10-5-11-30/h3,6-9,13-14,24,30-31H,1,4-5,10-12H2,2H3,(H,27,28)
• InChIKey: GFSSBWSHOJGYDJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 107.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669508) is 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC.

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

The InChIKey is GFSSBWSHOJGYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-3-12-34-19-9-6-15(13-20(19)33-4-2)24-21-22(17-14-16(26)7-8-18(17)31)27-28-23(21)25(32)29(24)10-5-11-30/h3,6-9,13-14,24,30-31H,1,4-5,10-12H2,2H3,(H,27,28).

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 483.95 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).