3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
7.9191 1.6436 2.5974 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1315 -3.3272 0.6487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 4.9222 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 -5.0035 -0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 -3.4414 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -2.2024 2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 0.4834 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 -0.1531 -1.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 -3.3019 -0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 0.1205 -2.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7318 1.4297 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -0.9105 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5392 2.2413 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -0.2278 -3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 1.4108 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 0.4177 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 1.8001 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 -0.5873 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 -2.1794 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 2.5777 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5216 3.4635 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 3.8205 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 0.0050 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 4.2492 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 -1.5329 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 -3.1250 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7784 -2.8018 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9163 2.1492 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 4.5983 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 -1.3076 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 0.9178 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 4.1570 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 2.9348 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 -3.7879 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9431 0.5178 1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5904 -1.7075 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3815 -0.7948 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 -4.1539 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -4.4780 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3370 4.4112 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0251 -3.2476 2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 1.0362 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 -0.3858 -4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 0.5800 -3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 -1.1483 -3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 2.0283 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 0.8436 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 0.3926 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 -2.4540 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 3.8206 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 5.2008 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 -1.2494 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 -4.1068 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 1.1963 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9824 5.5565 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 -2.0339 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 1.9480 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 2.5319 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 -2.3041 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3405 -1.1068 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 -5.0806 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0049 -3.6264 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -5.1437 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0138 -4.9912 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 3.4782 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 4.3090 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1419 5.1475 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 -2.6488 4.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
3 32 1 0 0 0 0
3 40 1 0 0 0 0
4 34 2 0 0 0 0
5 41 1 0 0 0 0
5 68 1 0 0 0 0
6 41 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 16 2 0 0 0 0
9 34 1 0 0 0 0
9 38 1 0 0 0 0
9 59 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
18 25 1 0 0 0 0
18 48 1 0 0 0 0
19 26 2 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
23 30 2 0 0 0 0
23 31 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 34 1 0 0 0 0
28 33 2 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 36 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
33 58 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
37 60 1 0 0 0 0
38 39 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
39 41 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
4.2 InChI
InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
4.3 InChIKey
DNTVJEMGHBIUMW-IBGZPJMESA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)OC
4.5 Isomeric SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)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)
