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

C27H29N3O6S — CID 135571340

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

5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571340) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135571340
• Molecular Formula: C27H29N3O6S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.18
• IUPAC Name: 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: C=CCOc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1OCC
• InChI: InChI=1S/C27H29N3O6S/c1-4-11-36-21-9-7-17(14-22(21)35-5-2)26-23-24(19-13-16(3)6-8-20(19)31)28-29-25(23)27(32)30(26)18-10-12-37(33,34)15-18/h4,6-9,13-14,18,26,31H,1,5,10-12,15H2,2-3H3,(H,28,29)
• InChIKey: JDVLUVBVDZRKFU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 121.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571340) is 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is C=CCOc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc1OCC.

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

The InChIKey is JDVLUVBVDZRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-4-11-36-21-9-7-17(14-22(21)35-5-2)26-23-24(19-13-16(3)6-8-20(19)31)28-29-25(23)27(32)30(26)18-10-12-37(33,34)15-18/h4,6-9,13-14,18,26,31H,1,5,10-12,15H2,2-3H3,(H,28,29).

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

5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 523.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).