3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
1.6058 -2.0018 -0.0781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 2.0852 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 1.2165 -1.0673 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 0.9847 0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 0.0175 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 -0.9052 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 -0.1435 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7035 -1.8174 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 0.1007 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7221 -1.8048 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 0.6930 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -0.3354 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 1.2150 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 1.3839 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 0.3553 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 1.9539 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 0.4958 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 -1.1004 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 1.3376 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 -0.8489 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8903 -2.4022 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3847 2.3644 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3600 -2.8437 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5895 -2.3347 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 -1.2479 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -2.5970 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0923 -0.4175 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8640 0.7157 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 0.7805 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -1.2280 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -2.3922 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -2.5084 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5558 0.8407 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 -0.9892 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 2.0537 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 0.2139 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 2.1493 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 2.9335 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 0.5743 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7619 -2.3566 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 -3.1772 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1450 2.6872 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4602 2.4464 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 2.9692 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 -2.9461 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 -3.8104 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 -2.1159 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide
4.2 InChI
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
4.3 InChIKey
ZZYSLNWGKKDOML-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)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)
