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

C10H14F3N3O4S — CID 60951717

IUPAC5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C10H14F3N3O4S/c1-2-3-4-16(6-10(11,12)13)21(19,20)8-7(9(17)18)5-14-15-8/h5H,2-4,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyKKVYTNHKMKCDNO-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.46
Rot. Bonds7

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

5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 60951717) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID60951717
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C10H14F3N3O4S/c1-2-3-4-16(6-10(11,12)13)21(19,20)8-7(9(17)18)5-14-15-8/h5H,2-4,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyKKVYTNHKMKCDNO-UHFFFAOYSA-N
XLogP1.46
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 60951717) is 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid is CCCCN(CC(F)(F)F)S(=O)(=O)c1[nH]ncc1C(=O)O.
What is the InChIKey of 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is KKVYTNHKMKCDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c1-2-3-4-16(6-10(11,12)13)21(19,20)8-7(9(17)18)5-14-15-8/h5H,2-4,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 60951717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).