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

C26H26ClN3O4 — CID 135586992

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586992) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586992
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CC=C)cc1OCC
• InChI: InChI=1S/C26H26ClN3O4/c1-5-10-30-25(16-8-9-20(34-11-6-2)21(13-16)33-7-3)22-23(28-29-24(22)26(30)32)17-14-18(27)15(4)12-19(17)31/h5-6,8-9,12-14,25,31H,1-2,7,10-11H2,3-4H3,(H,28,29)
• InChIKey: CUEJAIRDUQMZCQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	5.44
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-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586992) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CC=C)cc1OCC.

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

The InChIKey is CUEJAIRDUQMZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-5-10-30-25(16-8-9-20(34-11-6-2)21(13-16)33-7-3)22-23(28-29-24(22)26(30)32)17-14-18(27)15(4)12-19(17)31/h5-6,8-9,12-14,25,31H,1-2,7,10-11H2,3-4H3,(H,28,29).

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 479.96 g/mol, XLogP of 5.44, 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-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).