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

C18H13FN2O4S — CID 66578941

IUPAC1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCc1ccc(F)cc1-n1nc(C(=O)O)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C18H13FN2O4S/c1-10-6-7-11(19)8-14(10)21-17-12-4-2-3-5-15(12)26(24,25)9-13(17)16(20-21)18(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyVCGPITFLWDTQOI-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.97
Rot. Bonds2

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

1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66578941) has the molecular formula C18H13FN2O4S and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66578941
Molecular FormulaC18H13FN2O4S
Molecular Weight372.38 g/mol
Exact Mass372.06
IUPAC Name1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCc1ccc(F)cc1-n1nc(C(=O)O)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C18H13FN2O4S/c1-10-6-7-11(19)8-14(10)21-17-12-4-2-3-5-15(12)26(24,25)9-13(17)16(20-21)18(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyVCGPITFLWDTQOI-UHFFFAOYSA-N
XLogP2.97
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66578941) is 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cc1ccc(F)cc1-n1nc(C(=O)O)c2c1-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is VCGPITFLWDTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4S/c1-10-6-7-11(19)8-14(10)21-17-12-4-2-3-5-15(12)26(24,25)9-13(17)16(20-21)18(22)23/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66578941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).