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

C31H31N3O6S — CID 135571341

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

5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571341) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135571341
• Molecular Formula: C31H31N3O6S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.19
• IUPAC Name: 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOc1cc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H31N3O6S/c1-3-39-26-16-21(10-12-25(26)40-17-20-7-5-4-6-8-20)30-27-28(23-15-19(2)9-11-24(23)35)32-33-29(27)31(36)34(30)22-13-14-41(37,38)18-22/h4-12,15-16,22,30,35H,3,13-14,17-18H2,1-2H3,(H,32,33)
• InChIKey: SSOUDMDOQQQQJD-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 121.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571341) is 5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)ccc1OCc1ccccc1.

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

The InChIKey is SSOUDMDOQQQQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-3-39-26-16-21(10-12-25(26)40-17-20-7-5-4-6-8-20)30-27-28(23-15-19(2)9-11-24(23)35)32-33-29(27)31(36)34(30)22-13-14-41(37,38)18-22/h4-12,15-16,22,30,35H,3,13-14,17-18H2,1-2H3,(H,32,33).

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

5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 573.67 g/mol, XLogP of 4.80, 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-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).