4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is 4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester?

The molecule 4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester presents a molecular formula of C21H22N4O6 and its IUPAC name is propyl 4-[[5-[4-(2-diazanyl-2-oxidanylidene-ethoxy)-2-oxidanyl-phenyl]-1H-pyrazol-4-yl]oxy]benzoate.

3D structure

Cartesian coordinates

Geometry of 4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester NJVXHJIMZVRLRO-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester

 

Molecule descriptors

 
IUPAC name4-[[5-[4-(2-hydrazino-2-keto-ethoxy)-2-hydroxy-phenyl]-1H-pyrazol-4-yl]oxy]benzoic acid propyl ester
InChI codeInChI=1S/C21H22N4O6/c1-2-9-29-21(28)13-3-5-14(6-4-13)31-18-11-23-25-20(18)16-8-7-15(10-17(16)26)30-12-19(27)24-22/h3-8,10-11,26H,2,9,12,22H2,1H3,(H,23,25)(H,24,27)
InChI KeyNJVXHJIMZVRLRO-UHFFFAOYSA-N
SMILESCCCOC(=O)C1=CC=C(C=C1)OC2=C(NN=C2)C3=C(C=C(C=C3)OCC(=O)NN)O

Physico-Chemical properties

IUPAC namepropyl 4-[[5-[4-(2-diazanyl-2-oxidanylidene-ethoxy)-2-oxidanyl-phenyl]-1H-pyrazol-4-yl]oxy]benzoate
Molecular formulaC21H22N4O6
Molecular weight426.4
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP2.4
Topological polar surface area149

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.