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

C25H26ClN3O4 — CID 135669661

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669661) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-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-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669661
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCC)cc1OCC
• InChI: InChI=1S/C25H26ClN3O4/c1-4-11-29-24(15-7-10-19(33-12-5-2)20(13-15)32-6-3)21-22(27-28-23(21)25(29)31)17-14-16(26)8-9-18(17)30/h5,7-10,13-14,24,30H,2,4,6,11-12H2,1,3H3,(H,27,28)
• InChIKey: JHWPEUFESAHIMJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-propyl-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-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669661) is 3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-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-propyl-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-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCC)cc1OCC.

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

The InChIKey is JHWPEUFESAHIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-4-11-29-24(15-7-10-19(33-12-5-2)20(13-15)32-6-3)21-22(27-28-23(21)25(29)31)17-14-16(26)8-9-18(17)30/h5,7-10,13-14,24,30H,2,4,6,11-12H2,1,3H3,(H,27,28).

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 467.95 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).