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1H-Pyrazolo[3,4-C]Pyridine
CAS: 271-47-6 | C6H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
271-47-6
Molecular Formula:
C6H5N3
Molecular Weight:
119.12699999999998 g/mol
Names and Synonyms:
1H-Pyrazolo[3,4-C]Pyridine
1H-Pyrazolo[3,4-c]pyridine
6-Aza-1H-indazole
6-Azaindazole
Identifiers:
SMILES:
c1cc2c[nH]nc2cn1
InChI:
InChI=1S/C6H5N3/c1-2-7-4-6-5(1)3-8-9-6/h1-4H,(H,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CC=2C=NNC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3/c1-2-7-4-6-5(1)3-8-9-6/h1-4H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=KNYHISBJRQVMAZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-Pyrazolo[3,4-c]pyridine None | Legacy Database |
| LogP | 0.9578999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.57 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.8887 | RDKit |
