1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid

C16H18F3N3O4S — CID 166396116

IUPAC1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid
SMILESCCC(Cc1ccccc1C(F)(F)F)NS(=O)(=O)c1cnn(C)c1C(=O)O
InChIInChI=1S/C16H18F3N3O4S/c1-3-11(8-10-6-4-5-7-12(10)16(17,18)19)21-27(25,26)13-9-20-22(2)14(13)15(23)24/h4-7,9,11,21H,3,8H2,1-2H3,(H,23,24)
InChIKeyFTYRJFANMXDYKI-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.44
Rot. Bonds7

About 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid

1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid (PubChem CID 166396116) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid
PubChem CID166396116
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid
SMILESCCC(Cc1ccccc1C(F)(F)F)NS(=O)(=O)c1cnn(C)c1C(=O)O
InChIInChI=1S/C16H18F3N3O4S/c1-3-11(8-10-6-4-5-7-12(10)16(17,18)19)21-27(25,26)13-9-20-22(2)14(13)15(23)24/h4-7,9,11,21H,3,8H2,1-2H3,(H,23,24)
InChIKeyFTYRJFANMXDYKI-UHFFFAOYSA-N
XLogP2.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid (CID 166396116) is 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid is CCC(Cc1ccccc1C(F)(F)F)NS(=O)(=O)c1cnn(C)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid?
The InChIKey is FTYRJFANMXDYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-3-11(8-10-6-4-5-7-12(10)16(17,18)19)21-27(25,26)13-9-20-22(2)14(13)15(23)24/h4-7,9,11,21H,3,8H2,1-2H3,(H,23,24).
What are the key properties of 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid?
1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[2-(trifluoromethyl)phenyl]butan-2-ylsulfamoyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 166396116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).