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

C₆H₄ClF₃N₂O₂CAS 128455-63-0228.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₆H₄ClF₃N₂O₂
Molar mass: 228.56 g/mol
Exact mass: 227.9913 Da
Melting point: 198–201 °C
logP: 1.79Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled97.5% 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 40 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

128455-63-0

SMILES

Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl

InChIKey

IKGVBNQPAJOSFP-UHFFFAOYSA-N

InChI

InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)

Weigh it out

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

Names and synonyms

4 names

1H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)-
1-Methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxylic acid
5-Chloro-1-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid
3-(Trifluoromethyl)-5-chloro-1-methyl-1H-pyrazole-4-carboxylic acid

Work with 5-Chloro-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

5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde128455-62-951 % similar 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-147 % similar 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-043 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid1125-29-741 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-540 % similar 2-Chloro-6-(trifluoromethyl)be2376-00-339 % similar 2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid117724-63-738 % similar 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid127892-62-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook