3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
3.1446 -3.1835 -0.3390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 1.5560 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -0.5996 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -0.9025 1.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7359 0.3401 -2.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 -0.4888 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 0.0245 -0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0783 0.3863 -1.2329 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -0.4409 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 0.1200 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -0.7723 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 -0.4979 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -0.8284 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3976 0.1664 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 0.3748 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 0.4281 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 -1.8678 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -0.6664 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 0.3583 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 -1.8144 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2572 0.4006 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9272 0.0779 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 2.7674 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6287 0.5443 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2986 0.2217 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1493 0.4549 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 -0.0970 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9405 3.6782 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3457 -0.1180 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 0.3781 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 -1.2312 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5726 1.2227 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 -2.7610 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 0.7679 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 1.0990 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -0.5754 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8948 0.5225 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 -0.1096 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 3.2520 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 2.5694 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2904 0.7362 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7045 0.1510 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2168 0.5689 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 0.9357 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -0.7291 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 3.1999 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 3.8914 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 4.6232 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3247 0.7599 -3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6274 1.0510 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5712 -0.6288 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 12 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
13 31 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 28 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
4.2 InChI
InChI=1S/C22H21ClN2O5/c1-4-29-19-12-15(11-18(23)21(19)30-13-20(26)28-3)10-17-14(2)24-25(22(17)27)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3/b17-10+
4.3 InChIKey
RKKFQJXGAQWHBZ-LICLKQGHSA-N
4.4 Canonical SMILES
CCOC1=C(C(=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC
4.5 Isomeric SMILES
CCOC1=C(C(=CC(=C1)/C=C/2\C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC
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)
