2-Methyl-2H-pyrazole-3-carboxylic acid (2-methyl-4-o-tolylazophenyl)amide

C₁₉H₁₉N₅OCAS 301326-22-7333.40 g/mol

Open in Covalent MOL file

Amide Azo

Properties

Molecular formula: C₁₉H₁₉N₅O
Molar mass: 333.40 g/mol
Exact mass: 333.1590 Da
logP: 4.70Crippen estimate
Polar surface area: 71.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

301326-22-7

SMILES

CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=O)C3=CC=NN3C)C

InChIKey

LKTNEXPODAWWFM-UHFFFAOYSA-N

InChI

InChI=1S/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.92 (dd, J = 7.7, 1.6 Hz, 1H), 7.78 (d, J = 1.6 Hz, 1H), 7.75 (dd, J = 7.7, 1.6 Hz, 1H), 7.59 (d, J = 1.8 Hz, 1H), 7.57 (d, J = 7.7 Hz, 1H), 7.45 (m, J = 7.7, 1.6 Hz, 1H), 7.40 (br s, 1H), 7.38 (m, J = 7.7, 1.6 Hz, 1H), 7.35 (m, J = 7.7, 1.6 Hz, 1H), 6.83 (d, J = 1.8 Hz, 1H), 3.65 (s, 3H), 2.35 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.8, 153.2, 148.0, 141.2, 138.8, 134.3, 132.0, 130.7, 130.1, 129.6, 126.0, 123.6, 122.6, 120.7, 120.0, 103.9, 33.2, 19.8, 19.8.

[M + H]+

[M + H]+ Calcd for C19H20N5O 334.1662

[M + Na]+

[M + Na]+ Calcd for C19H19N5NaO 356.1482

[M − H]−

[M − H]− Calcd for C19H18N5O 332.1517

Elemental analysis

Anal. Calcd for C19H19N5O: C, 68.45; H, 5.74; N, 21.01.