5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H29N3O7S — CID 135571483

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

5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571483) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135571483
• Molecular Formula: C26H29N3O7S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.17
• IUPAC Name: 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc(C2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc(OC)c1OC
• InChI: InChI=1S/C26H29N3O7S/c1-13-8-17(18(30)9-14(13)2)22-21-23(28-27-22)26(31)29(16-6-7-37(32,33)12-16)24(21)15-10-19(34-3)25(36-5)20(11-15)35-4/h8-11,16,24,30H,6-7,12H2,1-5H3,(H,27,28)
• InChIKey: UHPMRLCBJMEWKB-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 131.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571483) is 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)cc(OC)c1OC.

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

The InChIKey is UHPMRLCBJMEWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-13-8-17(18(30)9-14(13)2)22-21-23(28-27-22)26(31)29(16-6-7-37(32,33)12-16)24(21)15-10-19(34-3)25(36-5)20(11-15)35-4/h8-11,16,24,30H,6-7,12H2,1-5H3,(H,27,28).

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

5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 527.60 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).