1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C17H11FN2O4S — CID 66578718

IUPAC1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2F)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H11FN2O4S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)25(23,24)9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22)
InChIKeyLEAWNBQYDLWOKR-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.66
Rot. Bonds2

About 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66578718) has the molecular formula C17H11FN2O4S and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66578718
Molecular FormulaC17H11FN2O4S
Molecular Weight358.35 g/mol
Exact Mass358.04
IUPAC Name1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2F)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H11FN2O4S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)25(23,24)9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22)
InChIKeyLEAWNBQYDLWOKR-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 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66578718) is 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2F)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is LEAWNBQYDLWOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O4S/c18-12-6-2-3-7-13(12)20-16-10-5-1-4-8-14(10)25(23,24)9-11(16)15(19-20)17(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(2-fluorophenyl)-5,5-dioxo-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 1-(2-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66578718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).