chempirical

Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate

C7H7F3N2O2CAS 155377-19-8208.14 g/mol

Open in Covalent MOL file
OONHNFFF
Alkyl halideEster

Properties

Molecular formula
C7H7F3N2O2
Molar mass
208.14 g/mol
Exact mass
208.0460 Da
logP
1.61Crippen estimate
Polar surface area
55.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
155377-19-8
SMILES
CCOC(=O)C1=C(NN=C1)C(F)(F)F
InChIKey
VYXIHSAEOXPAEY-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2-oxo-6-(trifluoromethyl)-1,2-dihydropyrimidine-5-carboxylate154934-97-164 % similar Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate343-67-954 % similar Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate304693-64-952 % similar Ethyl o-(trifluoromethyl)benzoate577-62-852 % similar Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate187035-79-652 % similar Ethyl 4-trifluoromethylbenzoate583-02-851 % similar Ethyl 2-(Trifluoromethyl)nicotinate208517-35-551 % similar Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate720-01-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook