2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

C17H13F3N4O4S — CID 19355351

IUPAC2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccncc2)cc1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)16-14(10-5-7-22-8-6-10)15(23-24(16)9-13(25)26)11-1-3-12(4-2-11)29(21,27)28/h1-8H,9H2,(H,25,26)(H2,21,27,28)
InChIKeyWITOIOUFGGLABE-UHFFFAOYSA-N
MW426.38 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 19355351) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID19355351
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccncc2)cc1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)16-14(10-5-7-22-8-6-10)15(23-24(16)9-13(25)26)11-1-3-12(4-2-11)29(21,27)28/h1-8H,9H2,(H,25,26)(H2,21,27,28)
InChIKeyWITOIOUFGGLABE-UHFFFAOYSA-N
XLogP2.36
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 19355351) is 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is NS(=O)(=O)c1ccc(-c2nn(CC(=O)O)c(C(F)(F)F)c2-c2ccncc2)cc1.
What is the InChIKey of 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is WITOIOUFGGLABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4S/c18-17(19,20)16-14(10-5-7-22-8-6-10)15(23-24(16)9-13(25)26)11-1-3-12(4-2-11)29(21,27)28/h1-8H,9H2,(H,25,26)(H2,21,27,28).
What are the key properties of 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 426.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pyridin-4-yl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19355351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).