5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid

C17H13FN2O2S — CID 19886193

IUPAC5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid
SMILESCSc1ccc(-n2nc(C(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FN2O2S/c1-23-14-8-6-13(7-9-14)20-16(10-15(19-20)17(21)22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,21,22)
InChIKeyHFIZRLRRIFKDKO-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.10
Rot. Bonds4

About 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid

5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid (PubChem CID 19886193) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid
PubChem CID19886193
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid
SMILESCSc1ccc(-n2nc(C(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FN2O2S/c1-23-14-8-6-13(7-9-14)20-16(10-15(19-20)17(21)22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,21,22)
InChIKeyHFIZRLRRIFKDKO-UHFFFAOYSA-N
XLogP4.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid (CID 19886193) is 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid is CSc1ccc(-n2nc(C(=O)O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is HFIZRLRRIFKDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c1-23-14-8-6-13(7-9-14)20-16(10-15(19-20)17(21)22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,21,22).
What are the key properties of 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid?
5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19886193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).