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Molecule
Pyrazole
CAS: 288-13-1 · C3H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 288-13-1
- Molecular Formula
- C3H4N2
- Molecular Mass
- 68.08 g/mol
Identifiers
CAS Registry Number
288-13-1
SMILES
c1cn[nH]c1
InChI Key
WTKZEGDFNFYCGP-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
Names and Synonyms
- Pyrazole Common Name
- 1H-Pyrazole Synonym
- Pyrazole Synonym
- 1,2-Diazole Synonym
- NSC 45410 Synonym
- 2-Azapyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 68.08 g/mol | CAS Common Chemistry |
| 68.079 g/mol | RDKit | |
| 69.087 g/mol | chempirical lib | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.952 g/cm3 @ 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 |
| 0.4097 | RDKit | |
| Molar Refractivity | 18.5877 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 68.037448128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 68.08 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2.
