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5-Bromo-3-Methyl-1H-Pyrazolo[3,4-B]Pyridine
CAS: 885223-65-4 | C7H6BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
885223-65-4
Molecular Formula:
C7H6BrN3
Molecular Mass:
212.05 g/mol
Names and Synonyms:
5-Bromo-3-Methyl-1H-Pyrazolo[3,4-B]Pyridine
1H-Pyrazolo[3,4-b]pyridine, 5-bromo-3-methyl-
5-Bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine
Identifiers:
SMILES:
Cc1[nH]nc2ncc(Br)cc12
InChI:
InChI=1S/C7H6BrN3/c1-4-6-2-5(8)3-9-7(6)11-10-4/h2-3H,1H3,(H,9,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.05 g/mol | CAS Common Chemistry |
| 212.04999999999998 g/mol | RDKit | |
| 210.974509292 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=2NN=C(C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrN3/c1-4-6-2-5(8)3-9-7(6)11-10-4/h2-3H,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NHGRQAMIQCHTFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 2.0288199999999996 | RDKit |
| Molar Refractivity | 46.32570000000001 | RDKit |
