CAS 155377-19-8|ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate|ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate|ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate|ethyl 5-(trifluoromethyl)-...

General Information

Structure

Molecular Formula

C₇H₇F₃N₂O₂

Molecular Mass

208.1378896

Exact Mass

208.04596213

Charge

InChI

InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)

InChIKey

VYXIHSAEOXPAEY-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1cn[nH]c1C(F)(F)F

Isomeric Smiles

c1c(c([nH]n1)C(F)(F)F)C(=O)OCC

Calculated Properties

JChem

Acid pKa

8.406326

H Acceptors

H Donor

LogD (pH = 5.5)

1.9008789

LogD (pH = 7.4)

1.8609098

Log P

1.9014136

Molar Refractivity

42.121

Polarizability

14.954017

Polar Surface Area

54.98

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate ethyl 3-(trifluoromethyl)-2H-pyrazole-4-carboxylate

Synonyms

ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylateEthyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate4-(Ethoxycarbonyl)-5-trifluoromethyl-1H-pyrazoleEthyl 3-Trifluoromethyl-1H-pyrazole-4-carboxylateEthyl 3-Trifluoromethylpyrazole-4-carboxylate3-(三氟甲基)吡唑-4-甲酸乙酯Ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97%Ethyl 3-(Trifluoromethyl)pyrazole-4-carboxylate3-Trifluoromethyl-1H-pyrazole-4-carboxylic Acid Ethyl EsterEthyl 3- (trifluoromethyl)-1H-pyrazole-4-carboxylate3-(Trifluoromethyl)pyrazole-4-carboxylic Acid Ethyl Ester3-三氟甲基-1H-吡唑-4-羧酸乙酯Ethyl 3-trifluoromethyl-1H-pyrazole-4-carboxylate

IUPAC name

ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Names and Identifiers

Registration numbers

CAS Number

155377-19-8

PubChem SID

16097312424885663

PubChem CID

596095

MDL Number

MFCD03407995MFCD00052083