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

C9H12F3N3O4S — CID 60950211

IUPAC5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C9H12F3N3O4S/c1-2-3-15(5-9(10,11)12)20(18,19)7-6(8(16)17)4-13-14-7/h4H,2-3,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyNUXIYHCPXDVBGO-UHFFFAOYSA-N
MW315.27 g/mol
LogP1.07
Rot. Bonds6

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

5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 60950211) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID60950211
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C9H12F3N3O4S/c1-2-3-15(5-9(10,11)12)20(18,19)7-6(8(16)17)4-13-14-7/h4H,2-3,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyNUXIYHCPXDVBGO-UHFFFAOYSA-N
XLogP1.07
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 60950211) is 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid is CCCN(CC(F)(F)F)S(=O)(=O)c1[nH]ncc1C(=O)O.
What is the InChIKey of 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is NUXIYHCPXDVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-2-3-15(5-9(10,11)12)20(18,19)7-6(8(16)17)4-13-14-7/h4H,2-3,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 315.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 60950211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).