4-(Trifluoromethyl)-1H-pyrazole

C₄H₃F₃N₂CAS 52222-73-8136.08 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₄H₃F₃N₂
Molar mass: 136.08 g/mol
Exact mass: 136.0248 Da
logP: 1.43Crippen estimate
Polar surface area: 28.7 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed90.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

52222-73-8

SMILES

C1=C(C=NN1)C(F)(F)F

InChIKey

KDEJQUNODYXYBJ-UHFFFAOYSA-N

InChI

InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)

Weigh it out

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

Work with 4-(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

3,5-Bis(trifluoromethyl)pyridine20857-47-042 % similar 4-Iodopyrazole3469-69-042 % similar 4-Fluoro-1H-pyrazole35277-02-242 % similar 2-Fluoro-5-(trifluoromethyl)pyridine69045-82-540 % similar 2-Chloro-5-(trifluoromethyl)pyrimidine69034-12-439 % similar 1,4-Bis(trifluoromethyl)benzene433-19-239 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-739 % similar 2-Bromo-5-(trifluoromethyl)pyridine50488-42-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Trifluoromethyl)pyrazole20154-03-4 4(5)-(Trifluoromethyl)imidazole33468-69-8

Elsewhere

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