3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
2.7738 -0.2396 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -0.0644 1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 0.6097 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 -0.9013 0.2139 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 0.5945 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 -0.6791 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7860 0.1544 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 1.7171 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 1.5643 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -1.5303 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 -0.6943 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -0.0629 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 -0.4680 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4336 2.6889 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 2.3802 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 -2.6061 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 -0.9706 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 -0.5967 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4319 -1.3792 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 0.3929 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 11 2 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl pyrazolo[1,5-a]pyrimidine-5-carboxylate
4.2 InChI
InChI=1S/C8H7N3O2/c1-13-8(12)6-3-5-11-7(10-6)2-4-9-11/h2-5H,1H3
4.3 InChIKey
FCZKDRQJWFMUNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=NC2=CC=NN2C=C1
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)