4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde

C12H9FN4O4S — CID 168900515

IUPAC4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
SMILESO=Cn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1
InChIInChI=1S/C12H9FN4O4S/c13-11-8(7-3-14-16(4-7)6-18)1-2-9(19)12(11)17-5-10(20)15-22(17)21/h1-4,6,19H,5H2,(H,15,20)
InChIKeyJVTGJGYXSVRHGS-UHFFFAOYSA-N
MW324.29 g/mol
LogP-0.05
Rot. Bonds3

About 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde

4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde (PubChem CID 168900515) has the molecular formula C12H9FN4O4S and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
PubChem CID168900515
Molecular FormulaC12H9FN4O4S
Molecular Weight324.29 g/mol
Exact Mass324.03
IUPAC Name4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
SMILESO=Cn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1
InChIInChI=1S/C12H9FN4O4S/c13-11-8(7-3-14-16(4-7)6-18)1-2-9(19)12(11)17-5-10(20)15-22(17)21/h1-4,6,19H,5H2,(H,15,20)
InChIKeyJVTGJGYXSVRHGS-UHFFFAOYSA-N
XLogP-0.05
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-6-hydroxy-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900881
5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900599
5-(3-bromo-2-fluoro-6-hydroxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900722
5-[2-fluoro-6-hydroxy-3-(5-oxo-2H-furan-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900981
5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900699
5-[2-fluoro-6-hydroxy-3-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900552
5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900710
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 172608018
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;ethane
CID 172608017
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
(Z)-2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-3-(methylamino)prop-2-enimidoyl fluoride
CID 168900758
5-[2-fluoro-6-hydroxy-3-(2-pyrrolidin-3-ylethynyl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;methanamine
CID 176675186

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde?
The IUPAC name of 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde (CID 168900515) is 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde.
What is the SMILES notation for 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde?
The canonical SMILES for 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde is O=Cn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1.
What is the InChIKey of 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde?
The InChIKey is JVTGJGYXSVRHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O4S/c13-11-8(7-3-14-16(4-7)6-18)1-2-9(19)12(11)17-5-10(20)15-22(17)21/h1-4,6,19H,5H2,(H,15,20).
What are the key properties of 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde?
4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde has a molecular weight of 324.29 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde is sourced from PubChem (CID 168900515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).