4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

C13H10F5N3O4S — CID 166396278

IUPAC4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NC(c2c(F)cccc2F)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H10F5N3O4S/c1-21-10(12(22)23)8(5-19-21)26(24,25)20-11(13(16,17)18)9-6(14)3-2-4-7(9)15/h2-5,11,20H,1H3,(H,22,23)
InChIKeyRQYQGAGMVGKSRS-UHFFFAOYSA-N
MW399.30 g/mol
LogP1.98
Rot. Bonds5

About 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396278) has the molecular formula C13H10F5N3O4S and a molecular weight of 399.30 g/mol. Its IUPAC name is 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166396278
Molecular FormulaC13H10F5N3O4S
Molecular Weight399.30 g/mol
Exact Mass399.03
IUPAC Name4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NC(c2c(F)cccc2F)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H10F5N3O4S/c1-21-10(12(22)23)8(5-19-21)26(24,25)20-11(13(16,17)18)9-6(14)3-2-4-7(9)15/h2-5,11,20H,1H3,(H,22,23)
InChIKeyRQYQGAGMVGKSRS-UHFFFAOYSA-N
XLogP1.98
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 166396278) is 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(S(=O)(=O)NC(c2c(F)cccc2F)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is RQYQGAGMVGKSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5N3O4S/c1-21-10(12(22)23)8(5-19-21)26(24,25)20-11(13(16,17)18)9-6(14)3-2-4-7(9)15/h2-5,11,20H,1H3,(H,22,23).
What are the key properties of 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 399.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).