2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3N3O4S — CID 79257740

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c1-5-8(6(2)14-13-5)20(18,19)15(3-7(16)17)4-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyUQSCYNXVTUVEIE-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.66
Rot. Bonds5

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257740) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257740
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c1-5-8(6(2)14-13-5)20(18,19)15(3-7(16)17)4-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyUQSCYNXVTUVEIE-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-sulfonamide
CID 60960289
2-[(2,6-difluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265452
2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258315
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110335714
3,5-dimethyl-N,N-bis(3-methylbutyl)-1H-pyrazole-4-sulfonamide
CID 60700329
2-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265466
N-[2-(dimethylamino)ethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-sulfonamide
CID 60960075
2-[dimethylsulfamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258153
2-[methylsulfamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 114806576
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 110335689
N,N-bis(2-cyanoethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 16767614
N-(1-amino-2-methylpropan-2-yl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 62007842

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257740) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is UQSCYNXVTUVEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-5-8(6(2)14-13-5)20(18,19)15(3-7(16)17)4-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 315.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).