1-Cyanoacetyl-3,5-dimethylpyrazole(36140-83-7) IR2
Product Name1-Cyanoacetyl-3,5-dimethylpyrazole
CAS36140-83-7
Molecular FormulaC8H9N3O
Molecular Weight163.18
InChIInChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3
InChIKey DDWZYWSLHBDVGR-UHFFFAOYSA-N
SmilesC(N1N=C(C)C=C1C)(=O)CC#N
-
MassMS-IW-2764 3-(3,5-dimethyl-1-pyrazolyl)-3-oxopropionitrile C8H9N3O (Mass of molecular ion: 163)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 2.0 26.0 1.8 27.0 4.7 28.0 8.0 29.0 1.8 30.0 1.6 38.0 4.3 39.0 18.0 40.0 15.3 41.0 27.4 42.0 10.7 43.0 2.3 44.0 20.3 51.0 2.2 52.0 3.0 53.0 2.4 54.0 14.7 55.0 6.3 56.0 2.7 63.0 1.5 65.0 4.3 66.0 2.5 67.0 6.1 68.0 6.4 69.0 2.7 81.0 14.6 82.0 1.6 94.0 1.2 95.0 81.9 96.0 100.0 97.0 6.2 121.0 2.8 122.0 1.4 123.0 1.4 135.0 4.5 163.0 13.3 164.0 1.3
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C8 H9 N3 O 0.025 g : 0.5 ml DMSO-d6 3-(3,5-dimethyl-1-pyrazolyl)-3-oxopropionitrile 
Assign. Shift(ppm)
A 5.750 B 3.861 C *1 2.127 D *1 2.125
Hz ppm Int.2298.19 5.751 129 1543.18 3.862 499 849.89 2.127 1000 849.34 2.126 948
in DMSO-d6
KBr disc
nujol mull
