CAS 142818-03-9|1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid|1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid|1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-ca...

General Information

Structure

Molecular Formula

C₁₁H₆F₃N₃O₄

Molecular Mass

301.1782496

Exact Mass

301.03104035

Charge

InChI

InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)

InChIKey

FGHNILTUXGDLKS-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O

Isomeric Smiles

c1cc(ccc1n1c(c(cn1)C(=O)O)C(F)(F)F)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

3.29054

H Acceptors

H Donor

LogD (pH = 5.5)

0.26159573

LogD (pH = 7.4)

-0.97383654

Log P

2.4544811

Molar Refractivity

63.8476

Polarizability

23.114017

Polar Surface Area

98.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid 97%1-(4-硝基苯基)-5-(三氟甲基)-1H-吡唑-4-羧酸1-(4-硝基苯)-5-(三氟甲基)-1H-吡唑-4-羰酸1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number

Registration numbers

Properties