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Molecule
Pyrazolopyrimidine
CAS: 274-71-5 · C6H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 274-71-5
- Molecular Formula
- C6H5N3
- Molecular Mass
- 119.13 g/mol
Identifiers
CAS Registry Number
274-71-5
SMILES
c1cnc2ccnn2c1
InChI Key
LDIJKUBTLZTFRG-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3/c1-3-7-6-2-4-8-9(6)5-1/h1-5H
Names and Synonyms
- Pyrazolopyrimidine Common Name
- Pyrazolo[1,5-a]pyrimidine Synonym
- 1,4,7a-Triazaindene 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrazolopyrimidine | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CN2N=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3/c1-3-7-6-2-4-8-9(6)5-1/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=LDIJKUBTLZTFRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | Pyrazolo[1,5-a]pyrimidine | CAS Common Chemistry |
| Pyrazolopyrimidine | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| LogP | 0.7293 | RDKit |
| Molar Refractivity | 32.987 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
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.
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.
