1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

HCID 606540

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Basic information

CAS: 128694-63-3
Standard SMILES: Cn1nc(C(F)(F)F)cc1C(=O)O
InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N
Molecular formula: C6H5F3N2O2
Average molar mass: 194.11 g/mol
Monoisotopic mass: 194.03031206

Names & identifiers

Preferred name: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
IUPAC: 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
English name: 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid
Molecular formula: C6H5F3N2O2
Molecular weight: 194.11

Names & synonyms

128694-63-31-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acidDTXSID20345708RefChem:231744DTXCID20296781673-161-32-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid1h-pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-MFCD020908531-Methyl-3-trifluoromethyl-1H-pyrazole-5-carboxylic acid2-METHYL-5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLICACID

Show more names

EU-0083300ZERO/005391SMR0004567212-methyl-5-(trifluoromethyl)-3-pyrazolecarboxylic acidPyrazole-5-carboxylic acid, 3-trifluorromethyl-1-methyl-1-Methyl-3-(trifluoromethy)-2H-pyrazole-5-caboxylic Acid

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acidTimTec1_003188SCHEMBL17920MLS000850704CHEMBL1709018HMS1543A20HMS2806B13ALBB-008645

Database identifiers

CAS: 128694-63-3
PubChem CID: 606540
DTXSID: DTXSID20345708
ChEMBL: CHEMBL1709018
EC Number: 673-161-3
Nikkaji: J2.677.557D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 218

Experimental & physicochemical properties

Solubility20.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 131 · 131-133℃
Boiling point: 288.8 · 288.8±40.0 °C(Predicted)
Density: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: crystalline powder
pka: 2.55 · 2.55±0.25(Predicted)
color: White
InChI: InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N
SMILES: N1(C)C(C(O)=O)=CC(C(F)(F)F)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
HazardClass: IRRITANT
HS Code: 29331990 · 29331990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 29331990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic Acid is used in preparation of arylaminopyridine carboxamides as vanin inhibitors for treatment of vanin-mediated diseases.