2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C8H9ClF3N3O4S — CID 106139184

IUPAC2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H9ClF3N3O4S/c1-14-7(5(9)2-13-14)20(18,19)15(3-6(16)17)4-8(10,11)12/h2H,3-4H2,1H3,(H,16,17)
InChIKeyJDNRTOYWWSHCCX-UHFFFAOYSA-N
MW335.69 g/mol
LogP0.71
Rot. Bonds5

About 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 106139184) has the molecular formula C8H9ClF3N3O4S and a molecular weight of 335.69 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID106139184
Molecular FormulaC8H9ClF3N3O4S
Molecular Weight335.69 g/mol
Exact Mass335.00
IUPAC Name2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ncc(Cl)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C8H9ClF3N3O4S/c1-14-7(5(9)2-13-14)20(18,19)15(3-6(16)17)4-8(10,11)12/h2H,3-4H2,1H3,(H,16,17)
InChIKeyJDNRTOYWWSHCCX-UHFFFAOYSA-N
XLogP0.71
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.69
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 106139184) is 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1ncc(Cl)c1S(=O)(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JDNRTOYWWSHCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O4S/c1-14-7(5(9)2-13-14)20(18,19)15(3-6(16)17)4-8(10,11)12/h2H,3-4H2,1H3,(H,16,17).
What are the key properties of 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 335.69 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 106139184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).