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

C₁₃H₁₀F₃N₃O₄CAS 175137-35-6329.24 g/mol

Open in Covalent MOL file

Alkyl halide Ester Nitro

Properties

Molecular formula: C₁₃H₁₀F₃N₃O₄
Molar mass: 329.24 g/mol
Exact mass: 329.0623 Da
logP: 2.98Crippen estimate
Polar surface area: 87.3 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed90.7% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

175137-35-6

SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)[N+](=O)[O-])C(F)(F)F

InChIKey

QNUASRIZVSLLGS-UHFFFAOYSA-N

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

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Names and synonyms

1 names

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

Work with Ethyl 1-(4-nitrophenyl)-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 ester175137-38-971 % similar Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate112055-34-270 % similar Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate112055-36-470 % similar 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid142818-03-965 % similar 1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride175137-36-765 % similar Ethyl 4-nitrobenzoate99-77-452 % similar Ethyl 2-chloro-5-nitrobenzoate16588-17-351 % similar Ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate138907-68-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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