3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
-3.5640 -2.0823 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 -2.7294 -0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 3.0927 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 0.1532 0.7159 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3070 0.9724 -0.5254 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 2.7621 -0.2104 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 1.0819 -0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 -0.1339 0.6802 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 2.2523 0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 -0.3583 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 1.4943 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7527 -0.3693 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9090 1.4836 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 0.1659 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 0.9611 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8857 -1.2477 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3387 2.3585 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -1.6336 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -0.6734 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -1.0349 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 -2.9552 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 0.9164 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 0.0045 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 1.9873 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0680 1.1138 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0091 -2.3566 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7862 0.2585 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 -3.3167 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4023 2.1533 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9046 -0.5748 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9771 4.0108 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 -1.5349 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -3.2813 -2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 -2.9403 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -1.3851 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7906 0.2486 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 2.2162 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1368 1.8375 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0018 -0.7142 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1835 -1.0913 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3528 0.8839 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2342 2.5196 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 0.5975 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 0.7542 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0271 0.5966 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2337 0.2868 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3842 2.3602 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3371 2.7008 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8023 3.0882 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 0.3556 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -3.7160 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2312 0.8807 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0859 -0.4168 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -4.3517 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 1.0908 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6515 0.0864 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4174 -1.1492 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 4.7280 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9566 4.3869 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9704 3.8311 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 -2.1819 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 -1.0038 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1863 -2.1752 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 -2.8794 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 -4.3687 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 -1.8546 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4736 -3.3309 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 -3.3570 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 26 1 0 0 0 0
2 33 1 0 0 0 0
3 29 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 23 1 0 0 0 0
7 29 1 0 0 0 0
7 55 1 0 0 0 0
8 22 1 0 0 0 0
8 23 2 0 0 0 0
9 25 2 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 26 2 0 0 0 0
21 28 2 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
4.2 InChI
InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)
4.3 InChIKey
RRBRQNALHKQCAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC)OCC)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)
