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

C17H11FN2O4S — CID 66578788

IUPAC8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(F)cc1-2
InChIInChI=1S/C17H11FN2O4S/c18-10-6-7-14-12(8-10)16-13(9-25(14,23)24)15(17(21)22)19-20(16)11-4-2-1-3-5-11/h1-8H,9H2,(H,21,22)
InChIKeyNZXVMSUVYCGKLO-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.66
Rot. Bonds2

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

8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66578788) has the molecular formula C17H11FN2O4S and a molecular weight of 358.35 g/mol. Its IUPAC name is 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66578788
Molecular FormulaC17H11FN2O4S
Molecular Weight358.35 g/mol
Exact Mass358.04
IUPAC Name8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(F)cc1-2
InChIInChI=1S/C17H11FN2O4S/c18-10-6-7-14-12(8-10)16-13(9-25(14,23)24)15(17(21)22)19-20(16)11-4-2-1-3-5-11/h1-8H,9H2,(H,21,22)
InChIKeyNZXVMSUVYCGKLO-UHFFFAOYSA-N
XLogP2.66
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66578788) is 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccc(F)cc1-2.
What is the InChIKey of 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is NZXVMSUVYCGKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O4S/c18-10-6-7-14-12(8-10)16-13(9-25(14,23)24)15(17(21)22)19-20(16)11-4-2-1-3-5-11/h1-8H,9H2,(H,21,22).
What are the key properties of 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66578788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).