3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
2.1671 -1.4220 1.3942 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 1.2307 0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 1.1282 -2.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 -0.0725 -1.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 1.8550 0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4856 -1.0868 -0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 -0.0061 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 -1.6520 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 -1.0035 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1912 2.9184 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -2.8268 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 2.4726 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 1.0093 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2880 0.7861 -2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 2.5673 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9801 1.9604 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 -2.4523 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 1.6442 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 2.1494 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 1.5427 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4979 0.0429 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 -2.3923 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6651 -1.0725 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7340 -0.0594 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 -2.2902 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1375 -1.2769 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7366 -3.6940 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 3.3299 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 3.7253 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -3.4946 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8511 -3.4152 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 1.7231 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 1.8233 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 0.4875 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3754 0.6749 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 2.9623 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 1.8898 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 -1.9006 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 -3.3551 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7636 -1.8238 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 2.2227 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 1.1709 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 -1.0287 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3868 0.8062 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 -3.1539 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 -1.3442 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2886 -4.2760 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8755 -4.2813 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 -3.5406 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
4.2 InChI
InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
4.3 InChIKey
WPALTCMYPARVNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
