5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-A]pyrimidine

C₁₀H₄F₆N₄SCAS 174842-48-9326.22 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Sulfide

Properties

Molecular formula: C₁₀H₄F₆N₄S
Molar mass: 326.22 g/mol
Exact mass: 326.0061 Da
logP: 3.36Crippen estimate
Polar surface area: 54.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

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 the 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

174842-48-9

SMILES

CSC1=NN2C(=CC(=NC2=C1C#N)C(F)(F)F)C(F)(F)F

InChIKey

VCKIBRTVNGRWOF-UHFFFAOYSA-N

InChI

InChI=1S/C10H4F6N4S/c1-21-8-4(3-17)7-18-5(9(11,12)13)2-6(10(14,15)16)20(7)19-8/h2H,1H3

Weigh it out

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

Work with 5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-A]pyrimidine

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

5,7-Bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile175276-40-153 % similar Phtpp805239-56-940 % similar 2-Chloro-6-(trifluoromethyl)isonicotinonitrile1196155-38-035 % similar 3,5-Bis(trifluoromethyl)-1-phenylpyrazole140647-19-433 % similar 4-Chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine16097-63-533 % similar 2-(Methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-ol16097-62-432 % similar 3,5-Bis(methylthio)isothiazole-4-carbonitrile4886-13-932 % similar 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile13600-42-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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