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

C14H13FN2O2S — CID 172709857

IUPAC4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCCC1Sc2ccc(F)cc2-c2c1c(C(=O)O)nn2C
InChIInChI=1S/C14H13FN2O2S/c1-3-9-11-12(14(18)19)16-17(2)13(11)8-6-7(15)4-5-10(8)20-9/h4-6,9H,3H2,1-2H3,(H,18,19)
InChIKeyFCFWHYNUSCNVNG-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.48
Rot. Bonds2

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

4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 172709857) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID172709857
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC Name4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCCC1Sc2ccc(F)cc2-c2c1c(C(=O)O)nn2C
InChIInChI=1S/C14H13FN2O2S/c1-3-9-11-12(14(18)19)16-17(2)13(11)8-6-7(15)4-5-10(8)20-9/h4-6,9H,3H2,1-2H3,(H,18,19)
InChIKeyFCFWHYNUSCNVNG-UHFFFAOYSA-N
XLogP3.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 172709857) is 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is CCC1Sc2ccc(F)cc2-c2c1c(C(=O)O)nn2C.
What is the InChIKey of 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is FCFWHYNUSCNVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-3-9-11-12(14(18)19)16-17(2)13(11)8-6-7(15)4-5-10(8)20-9/h4-6,9H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 172709857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).