chempirical

(4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate

C13H10ClF3N4O2CAS 175137-33-4346.69 g/mol

Open in Covalent MOL file
H2NHNNOOClFFFN
Alkyl halideAryl halideEsterPrimary amineSecondary amine

Properties

Molecular formula
C13H10ClF3N4O2
Molar mass
346.69 g/mol
Exact mass
346.0444 Da
logP
2.79Crippen estimate
Polar surface area
90.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4

Identifiers

CAS number
175137-33-4
SMILES
NNc1ncc(C(=O)OCc2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIKey
GAZJHYLRVKLLFC-UHFFFAOYSA-N
InChI
InChI=1S/C13H10ClF3N4O2/c14-8-3-1-7(2-4-8)6-23-11(22)9-5-19-12(21-18)20-10(9)13(15,16)17/h1-5H,6,18H2,(H,19,20,21)

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Names and synonyms

2 names
  • 5-Pyrimidinecarboxylic acid, 2-hydrazinyl-4-(trifluoromethyl)-, (4-chlorophenyl)methyl ester
  • 5-Pyrimidinecarboxylic acid, 2-hydrazino-4-(trifluoromethyl)-, (4-chlorophenyl)methyl ester

Work with (4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)-5-pyrimidinecarboxylate

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

(4-Chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate175137-30-175 % similar Phenylmethyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate175137-29-861 % similar Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate112055-36-439 % similar 2-Chloro-4-(trifluoromethyl)-5-pyrimidinecarbonyl chloride154934-99-336 % similar Benzyl phthalate523-31-936 % similar Benzyl anthranilate82185-41-934 % similar Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate149771-09-533 % similar Benzyl salicylate118-58-132 % similar

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

Elsewhere

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