3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid

C9H12F3N3O4S — CID 62034754

IUPAC3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H12F3N3O4S/c1-3-15(4-9(10,11)12)20(18,19)7-6(8(16)17)5(2)13-14-7/h3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyBANTUFVNKRYPJI-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.99
Rot. Bonds5

About 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid

3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 62034754) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID62034754
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCN(CC(F)(F)F)S(=O)(=O)c1n[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H12F3N3O4S/c1-3-15(4-9(10,11)12)20(18,19)7-6(8(16)17)5(2)13-14-7/h3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyBANTUFVNKRYPJI-UHFFFAOYSA-N
XLogP0.99
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 62034754) is 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid is CCN(CC(F)(F)F)S(=O)(=O)c1n[nH]c(C)c1C(=O)O.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is BANTUFVNKRYPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-3-15(4-9(10,11)12)20(18,19)7-6(8(16)17)5(2)13-14-7/h3-4H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 315.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 62034754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).