1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C₆H₅F₃N₂O₂CAS 113100-53-1194.11 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
Melting point: 200–201 °C
logP: 1.14Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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

113100-53-1

SMILES

Cn1cc(C(=O)O)c(C(F)(F)F)n1

InChIKey

FZNKJQNEJGXCJH-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-
1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Work with 1-Methyl-3-(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

1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9ci)78703-53-458 % similar 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid176969-34-957 % similar 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester111493-74-457 % similar 4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole497832-99-249 % similar 2-(Trifluoromethyl)nicotinic acid131747-43-848 % similar 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid128455-63-047 % similar 3-Fluoro-2-trifluoromethyl-isonicotinic acid886510-09-445 % similar 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-0

Elsewhere

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