5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

C12H10F2N2O2S — CID 55241349

IUPAC5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2ccc(F)cc2F)c1C(=O)O
InChIInChI=1S/C12H10F2N2O2S/c1-6-10(12(17)18)11(16(2)15-6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H,17,18)
InChIKeyLEZMZXIUAUOEOM-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.86
Rot. Bonds3

About 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 55241349) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID55241349
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2ccc(F)cc2F)c1C(=O)O
InChIInChI=1S/C12H10F2N2O2S/c1-6-10(12(17)18)11(16(2)15-6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H,17,18)
InChIKeyLEZMZXIUAUOEOM-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (CID 55241349) is 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Sc2ccc(F)cc2F)c1C(=O)O.
What is the InChIKey of 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is LEZMZXIUAUOEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-6-10(12(17)18)11(16(2)15-6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 55241349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).