3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid

C9H12F3N3O4S — CID 60892524

IUPAC3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C9H12F3N3O4S/c1-14(6-9(10,11)12)20(18,19)7-4-13-15(5-7)3-2-8(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyJZZFMXYPVFCUQH-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.54
Rot. Bonds6

About 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid

3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 60892524) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID60892524
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C9H12F3N3O4S/c1-14(6-9(10,11)12)20(18,19)7-4-13-15(5-7)3-2-8(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyJZZFMXYPVFCUQH-UHFFFAOYSA-N
XLogP0.54
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid (CID 60892524) is 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid is CN(CC(F)(F)F)S(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is JZZFMXYPVFCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-14(6-9(10,11)12)20(18,19)7-4-13-15(5-7)3-2-8(16)17/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 315.27 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 60892524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).