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

C19H15FN2O2S — CID 22909660

IUPAC4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCCC1Sc2ccccc2-c2c1c(C(=O)O)nn2-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O2S/c1-2-14-16-17(19(23)24)21-22(12-9-7-11(20)8-10-12)18(16)13-5-3-4-6-15(13)25-14/h3-10,14H,2H2,1H3,(H,23,24)
InChIKeyBRARQLDXWOPZOL-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.93
Rot. Bonds3

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

4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 22909660) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID22909660
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCCC1Sc2ccccc2-c2c1c(C(=O)O)nn2-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O2S/c1-2-14-16-17(19(23)24)21-22(12-9-7-11(20)8-10-12)18(16)13-5-3-4-6-15(13)25-14/h3-10,14H,2H2,1H3,(H,23,24)
InChIKeyBRARQLDXWOPZOL-UHFFFAOYSA-N
XLogP4.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 22909660) is 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is CCC1Sc2ccccc2-c2c1c(C(=O)O)nn2-c1ccc(F)cc1.
What is the InChIKey of 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is BRARQLDXWOPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-2-14-16-17(19(23)24)21-22(12-9-7-11(20)8-10-12)18(16)13-5-3-4-6-15(13)25-14/h3-10,14H,2H2,1H3,(H,23,24).
What are the key properties of 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-fluorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 22909660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).