1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C₆H₅F₃N₂O₂CAS 119083-00-0194.11 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₆H₅F₃N₂O₂
Molar mass: 194.11 g/mol
Exact mass: 194.0303 Da
logP: 1.14Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

119083-00-0

SMILES

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

InChIKey

VAKOSNKAXYJZRG-UHFFFAOYSA-N

InChI

InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2H,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid

Work with 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

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-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-758 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-80-654 % similar 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid142818-03-949 % similar 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid75092-30-745 % similar 4-(Trifluoromethyl)nicotinic acid158063-66-244 % similar 3-(Trifluoromethyl)isonicotinic acid590371-38-344 % similar 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid128455-63-043 % similar 2-Methyl-6-(trifluoromethyl)nicotinic acid261635-93-242 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-1

Elsewhere

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