4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H18BrN3O4S — CID 135571248

IUPAC4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Br)cc2)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H18BrN3O4S/c22-13-7-5-12(6-8-13)20-17-18(15-3-1-2-4-16(15)26)23-24-19(17)21(27)25(20)14-9-10-30(28,29)11-14/h1-8,14,20,26H,9-11H2,(H,23,24)
InChIKeyFCSGLVIZBHCLIA-UHFFFAOYSA-N
MW488.36 g/mol
LogP3.28
Rot. Bonds3

About 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571248) has the molecular formula C21H18BrN3O4S and a molecular weight of 488.36 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135571248
Molecular FormulaC21H18BrN3O4S
Molecular Weight488.36 g/mol
Exact Mass487.02
IUPAC Name4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Br)cc2)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H18BrN3O4S/c22-13-7-5-12(6-8-13)20-17-18(15-3-1-2-4-16(15)26)23-24-19(17)21(27)25(20)14-9-10-30(28,29)11-14/h1-8,14,20,26H,9-11H2,(H,23,24)
InChIKeyFCSGLVIZBHCLIA-UHFFFAOYSA-N
XLogP3.28
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571416
4-(3-butoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571277
methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 135571496
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
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
3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571355
5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571442
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571394
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
(4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767507
(4R)-4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767400
2-[4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135571459

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571248) is 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Br)cc2)N1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FCSGLVIZBHCLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4S/c22-13-7-5-12(6-8-13)20-17-18(15-3-1-2-4-16(15)26)23-24-19(17)21(27)25(20)14-9-10-30(28,29)11-14/h1-8,14,20,26H,9-11H2,(H,23,24).
What are the key properties of 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 488.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).