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

C24H24BrN3O6S — CID 135571493

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

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571493) has the molecular formula C24H24BrN3O6S and a molecular weight of 562.44 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135571493
• Molecular Formula: C24H24BrN3O6S
• Molecular Weight: 562.44 g/mol
• Exact Mass: 561.06
• IUPAC Name: 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-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(Br)c1O
• InChI: InChI=1S/C24H24BrN3O6S/c1-11-6-15(17(29)7-12(11)2)20-19-21(27-26-20)24(31)28(14-4-5-35(32,33)10-14)22(19)13-8-16(25)23(30)18(9-13)34-3/h6-9,14,22,29-30H,4-5,10H2,1-3H3,(H,26,27)
• InChIKey: SAEMGKJBFMXHAY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 132.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571493) is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-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(Br)c1O.

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

The InChIKey is SAEMGKJBFMXHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O6S/c1-11-6-15(17(29)7-12(11)2)20-19-21(27-26-20)24(31)28(14-4-5-35(32,33)10-14)22(19)13-8-16(25)23(30)18(9-13)34-3/h6-9,14,22,29-30H,4-5,10H2,1-3H3,(H,26,27).

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

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 562.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).