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Molecule
1H-Pyrazolo[3,4-C]Pyridine
CAS: 271-47-6 · C6H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 271-47-6
- Molecular Formula
- C6H5N3
- Molecular Mass
- 119.13 g/mol
Identifiers
CAS Registry Number
271-47-6
SMILES
c1cc2c[nH]nc2cn1
InChI Key
KNYHISBJRQVMAZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3/c1-2-7-4-6-5(1)3-8-9-6/h1-4H,(H,8,9)
Names and Synonyms
- 1H-Pyrazolo[3,4-C]Pyridine Synonym
- 1H-Pyrazolo[3,4-c]pyridine Synonym
- 6-Aza-1H-indazole Synonym
- 6-Azaindazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.13 g/mol | CAS Common Chemistry |
| 119.12699999999998 g/mol | RDKit | |
| 119.127 g/mol | RDKit | |
| 120.135 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC=2C=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3/c1-2-7-4-6-5(1)3-8-9-6/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KNYHISBJRQVMAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazolo[3,4-c]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.9578999999999998 | RDKit |
| 0.9579 | RDKit | |
| Molar Refractivity | 33.8887 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.04834715999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 119.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3.
