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Pyrazole
CAS: 288-13-1 | C3H4N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
288-13-1
Molecular Formula:
C3H4N2
Molecular Mass:
68.08 g/mol
Names and Synonyms:
Pyrazole
1H-Pyrazole
Pyrazole
1,2-Diazole
NSC 45410
2-Azapyrrole
Identifiers:
SMILES:
c1cn[nH]c1
InChI:
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
Key Properties
Boiling Point
187 °C
CAS Common Chemistry
Melting Point
68 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
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 | 68.08 g/mol | CAS Common Chemistry |
| 68.079 g/mol | RDKit | |
| 68.037448128 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.952 g/cm3 @ Temp: 155.0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrazole | CAS Common Chemistry |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | Pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 0.40969999999999995 | RDKit |
| Molar Refractivity | 18.5877 | RDKit |
