3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid

C11H9FN2O2S — CID 117383381

IUPAC3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCSc1ccc(F)cc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C11H9FN2O2S/c1-17-10-3-2-6(12)4-7(10)8-5-9(11(15)16)14-13-8/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyXBAAGGSGTONGNO-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.64
Rot. Bonds3

About 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid

3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117383381) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117383381
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCSc1ccc(F)cc1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C11H9FN2O2S/c1-17-10-3-2-6(12)4-7(10)8-5-9(11(15)16)14-13-8/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyXBAAGGSGTONGNO-UHFFFAOYSA-N
XLogP2.64
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117383381) is 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid is CSc1ccc(F)cc1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is XBAAGGSGTONGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-17-10-3-2-6(12)4-7(10)8-5-9(11(15)16)14-13-8/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117383381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).