1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid|1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid|1-Methyl-3-(trifluorom...

General Information

Structure

Molecular Formula

C₁₃H₈F₆N₂O₃

Molecular Mass

354.2046392

Exact Mass

354.04391145

Charge

InChI

InChI=1S/C13H8F6N2O3/c1-21-10(8(11(22)23)9(20-21)13(17,18)19)24-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,22,23)

InChIKey

VGTGQSZJFZSRTL-UHFFFAOYSA-N

Canonic Smiles

Cn1nc(c(c1Oc1cccc(c1)C(F)(F)F)C(=O)O)C(F)(F)F

Isomeric Smiles

c1(c(c(n(n1)C)Oc1cc(ccc1)C(F)(F)F)C(=O)O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.9951174

H Acceptors

H Donor

LogD (pH = 5.5)

2.2756293

LogD (pH = 7.4)

0.6279418

Log P

3.7898142

Molar Refractivity

79.2871

Polarizability

24.559902

Polar Surface Area

64.35

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid

IUPAC name

1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

Synonyms

1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoro-methyl)phenoxy]-1H-pyrazole-4-carboxylic acid1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid 97%1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD01936007

PubChem SID

162047312

PubChem CID

2775696

Registration numbers

Properties

Physical Property

Melting Point