CAS 175137-35-6|ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate|ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate|Ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-py...

General Information

Structure

Molecular Formula

C₁₃H₁₀F₃N₃O₄

Molecular Mass

329.2314096

Exact Mass

329.06234048

Charge

InChI

InChI=1S/C13H10F3N3O4/c1-2-23-12(20)10-7-17-18(11(10)13(14,15)16)8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3

InChIKey

QNUASRIZVSLLGS-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)[N+](=O)[O-]

Isomeric Smiles

c1c(ccc(c1)n1c(c(cn1)C(=O)OCC)C(F)(F)F)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.157182

LogD (pH = 7.4)

3.157183

Log P

3.157183

Molar Refractivity

73.3653

Polarizability

26.91297

Polar Surface Area

87.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

IUPAC Traditional name

ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

Synonyms

Ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-pyrazole-4-carboxylate1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl esterEthyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate1-(4-硝基苯基)-5-三氟甲基-1H-吡唑-4-羧酸乙酯Ethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate 97%

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties