3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
4.2338 1.9112 2.0105 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 3.7269 1.0601 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 1.9560 1.1513 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4723 1.9759 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 -1.0620 2.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9348 0.5409 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 -2.8559 -0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5524 -5.4327 -0.8176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 -0.2524 0.6620 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 -0.8189 1.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 1.4340 -0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 1.9491 -1.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1449 3.5818 -1.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4033 -1.4115 1.4003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -3.9414 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -3.2752 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -4.9506 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 -4.3049 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0604 1.1660 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6147 2.3675 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 0.9403 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 3.5337 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -1.6351 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 1.8509 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1471 3.1031 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 0.0507 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -6.4354 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -0.4526 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -0.9326 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -1.6011 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4586 0.7639 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 3.9367 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 2.3404 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 0.7978 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -0.3846 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 -0.2285 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -0.3271 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 2.3759 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -3.5489 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 -4.4505 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.4313 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 -3.7044 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 -5.7907 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 -4.4860 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 -3.8195 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 -4.6628 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 2.7088 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 2.0940 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 4.2349 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 4.0775 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7892 -6.8214 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 -6.0342 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 -7.2934 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 -1.9833 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -0.9676 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -0.5045 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 -2.5034 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 4.9431 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 2.7170 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 -0.3751 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.7171 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3343 -0.3650 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3791 -1.6494 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 -2.0659 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 -0.6447 3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 34 1 0 0 0 0
4 38 1 0 0 0 0
5 37 1 0 0 0 0
5 65 1 0 0 0 0
6 36 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
10 26 2 0 0 0 0
11 24 2 0 0 0 0
11 33 1 0 0 0 0
12 31 1 0 0 0 0
12 33 1 0 0 0 0
12 59 1 0 0 0 0
13 32 1 0 0 0 0
13 33 2 0 0 0 0
14 36 1 0 0 0 0
14 63 1 0 0 0 0
14 64 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 28 2 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
25 32 2 0 0 0 0
26 36 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 37 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 35 2 0 0 0 0
30 57 1 0 0 0 0
31 34 2 0 0 0 0
32 58 1 0 0 0 0
34 35 1 0 0 0 0
35 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
4.2 InChI
InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
4.3 InChIKey
QHLVBNKYJGBCQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)OC(F)(F)F)NC3=NC=C4CCC5=C(C4=N3)N(N=C5C(=O)N)CCO
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)
