Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate

C₁₃H₁₁F₃N₂O₂CAS 112055-34-2284.24 g/mol

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Alkyl halide Ester

Properties

Molecular formula: C₁₃H₁₁F₃N₂O₂
Molar mass: 284.24 g/mol
Exact mass: 284.0773 Da
logP: 3.07Crippen estimate
Polar surface area: 44.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 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

112055-34-2

SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)C(F)(F)F

InChIKey

ZJGRCTISRZQYRY-UHFFFAOYSA-N

InChI

InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3

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Names and synonyms

1 names

Ethyl 2-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate

Work with Ethyl 1-phenyl-5-(trifluoromethyl)-1h-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

1-(4-Fluorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester175137-38-979 % similar Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate112055-36-478 % similar Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate175137-35-670 % similar Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate16078-71-065 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-14-159 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-759 % similar Ethyl o-(trifluoromethyl)benzoate577-62-854 % similar Ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate138907-68-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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