3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.9673 -1.6466 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 1.6466 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 1.7088 0.1997 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6751 -1.7088 0.1997 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.0210 0.3649 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 -0.3650 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 0.4931 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1309 -0.4931 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 1.7282 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5719 -1.7282 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 -0.4315 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 0.4314 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 3.0216 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 -3.0215 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -0.0517 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 0.0516 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 2.6273 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 -2.6273 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 -1.3649 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 1.3650 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 0.8474 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3640 -0.8474 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -1.7751 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7402 1.7752 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 0.4372 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6166 -0.4372 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8046 -0.8741 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 0.8741 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3650 0.7855 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 -0.7855 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 3.6506 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 3.5654 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 2.8829 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 -3.6505 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -3.5653 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -2.8829 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8425 2.5878 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8970 3.6534 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 2.4081 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 -3.6534 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -2.4081 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 -2.5878 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6787 -2.0878 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 2.0879 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 1.8655 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2699 -1.8655 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -2.7943 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8855 2.7944 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4481 1.1361 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 -1.1360 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7800 -1.1935 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7800 1.1936 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
4.2 InChI
InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
4.3 InChIKey
QATHNKNPUVVKHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)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)
