5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

C₆H₄ClF₃N₂OCAS 128455-62-9212.56 g/mol

Open in Covalent MOL file

Aldehyde Alkyl halide Aryl halide

Properties

Molecular formula: C₆H₄ClF₃N₂O
Molar mass: 212.56 g/mol
Exact mass: 211.9964 Da
logP: 1.90Crippen estimate
Polar surface area: 34.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
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 3 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

128455-62-9

SMILES

CN1C(=C(C(=N1)C(F)(F)F)C=O)Cl

InChIKey

PZOZNOVIRZSNHJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3

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Names and synonyms

1 names

5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxaldehyde

Work with 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

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

5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde27006-76-457 % similar 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid128455-63-051 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehyde2644-93-137 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde947-95-533 % similar 3-Chloro-2-fluoro-6-(trifluoromethyl)benzaldehyde186517-29-333 % similar 2-Fluoro-6-(trifluoromethyl)benzaldehyde60611-24-732 % similar 1,3-Dimethyl-1H-pyrazole-5-carbaldehyde25016-09-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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