3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-7.7789 0.0694 0.6719 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 0.9665 0.6196 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 -0.5176 -0.7304 P 0 0 2 0 0 0 0 0 0 0 0 0
1.2920 -1.0271 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 -1.8764 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 -0.0326 -2.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 0.2239 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 1.3561 -0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 1.2962 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 2.3663 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 -0.3279 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 0.1875 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 -0.8199 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0781 1.0074 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1811 2.6523 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 -2.5050 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -0.9919 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0945 1.3306 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3092 -1.0288 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4720 1.2939 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 -3.7372 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0795 0.1142 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1830 1.6201 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 0.3644 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 3.2979 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 2.0440 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 -1.8102 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7953 1.7523 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5884 3.4215 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 3.0107 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 1.7507 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6766 -2.7855 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -1.8146 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -1.9120 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 2.2693 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7698 -1.9545 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0602 2.1920 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -4.2485 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -4.4346 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 -3.4681 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 31 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4-chlorophenyl)-4-[ethoxy(propylsulfanyl)phosphoryl]oxypyrazole
4.2 InChI
InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
4.3 InChIKey
QHGVXILFMXYDRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCSP(=O)(OCC)OC1=CN(N=C1)C2=CC=C(C=C2)Cl
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)
