CAS 98534-80-6|1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid|1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid|2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-...

General Information

Structure

Molecular Formula

C₁₁H₆ClF₃N₂O₂

Molecular Mass

290.6257496

Exact Mass

290.00698978

Charge

InChI

InChI=1S/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)

InChIKey

HSZJMDBOSZVDOK-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O

Isomeric Smiles

c1(c(n(nc1)c1ccc(cc1)Cl)C(F)(F)F)C(=O)O

Calculated Properties

JChem

Acid pKa

3.2905402

H Acceptors

H Donor

LogD (pH = 5.5)

0.92565626

LogD (pH = 7.4)

-0.30977604

Log P

3.1185415

Molar Refractivity

62.3319

Polarizability

22.964417

Polar Surface Area

55.12

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

Synonyms

2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid2-(4-Chlorophenyl)-3-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid 97%

IUPAC name

1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number