chempirical

3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid

C5H3F3N2O2CAS 129768-28-1180.09 g/mol

Open in Covalent MOL file
OOHFFFNNH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C5H3F3N2O2
Molar mass
180.09 g/mol
Exact mass
180.0147 Da
logP
1.13Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
129768-28-1
SMILES
O=C(O)c1cc(C(F)(F)F)n[nH]1
InChIKey
CIVNBJPTGRMGRS-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)

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Names and synonyms

4 names
  • 1H-Pyrazole-3-carboxylic acid, 5-(trifluoromethyl)-
  • 5-(Trifluoromethyl)-1H-pyrazole-3-carboxylic acid
  • 5-Trifluoromethylpyrazole-3-carboxylic acid
  • IN-E 8S72

Work with 3-(Trifluoromethyl)-1H-pyrazole-5-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

Pyrazole-3,5-dicarboxylic acid3112-31-058 % similar 2-(Trifluoromethyl)isonicotinic acid131747-41-648 % similar 6-Trifluoromethyl-2-pyridinecarboxylic acid131747-42-745 % similar 6-Trifluoromethylnicotinic acid231291-22-845 % similar 3,5-Bis(trifluoromethyl)benzoic acid725-89-343 % similar 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid327-20-843 % similar 3-Acetyl-1H-pyrazole-5-carboxylic acid1297537-45-143 % similar 5-(Trifluoromethyl)nicotinic acid131747-40-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-(Trifluoromethyl)uracil54-20-6

Elsewhere

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