8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C12H9FN2O4S — CID 66578920

IUPAC8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(F)ccc1S(=O)(=O)C2
InChIInChI=1S/C12H9FN2O4S/c1-15-11-7-4-6(13)2-3-9(7)20(18,19)5-8(11)10(14-15)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQYAAHMIYWFMLTK-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.21
Rot. Bonds1

About 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66578920) has the molecular formula C12H9FN2O4S and a molecular weight of 296.28 g/mol. Its IUPAC name is 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66578920
Molecular FormulaC12H9FN2O4S
Molecular Weight296.28 g/mol
Exact Mass296.03
IUPAC Name8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(F)ccc1S(=O)(=O)C2
InChIInChI=1S/C12H9FN2O4S/c1-15-11-7-4-6(13)2-3-9(7)20(18,19)5-8(11)10(14-15)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQYAAHMIYWFMLTK-UHFFFAOYSA-N
XLogP1.21
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66578920) is 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1-c1cc(F)ccc1S(=O)(=O)C2.
What is the InChIKey of 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is QYAAHMIYWFMLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4S/c1-15-11-7-4-6(13)2-3-9(7)20(18,19)5-8(11)10(14-15)12(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66578920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).