4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole

C₅H₄BrF₃N₂CAS 497832-99-2229.00 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₅H₄BrF₃N₂
Molar mass: 229.00 g/mol
Exact mass: 227.9510 Da
logP: 2.20Crippen estimate
Polar surface area: 17.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

497832-99-2

SMILES

Cn1cc(Br)c(C(F)(F)F)n1

InChIKey

TZAYNGPUOOUEAP-UHFFFAOYSA-N

InChI

InChI=1S/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3

Weigh it out

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Names and synonyms

3 names

1H-Pyrazole, 4-bromo-1-methyl-3-(trifluoromethyl)-
4-Bromo-1-methyl-3-trifluoromethylpyrazole
4-Bromo-1-methyl-3-trifluoromethyl-1H-pyrazole

Work with 4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole

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-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-149 % similar 4-Bromo-3-(4-fluorophenyl)-1-methyl-1H-pyrazole863605-34-944 % similar 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester111493-74-443 % similar 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-441 % similar 4-Bromo-2-methyl-2H-indazole590417-93-941 % similar 7-Bromo-2-methyl-2H-indazole701910-14-741 % similar 1-Methyl-3-(trifluoromethyl)-1H-pyrazole154471-65-540 % similar 4-Bromo-3-(trifluoromethyl)-1H-pyrazole19968-17-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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