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Molecule
4-Bromopyrazole
CAS: 2075-45-8 · C3H3BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2075-45-8
- Molecular Formula
- C3H3BrN2
- Molecular Mass
- 146.98 g/mol
Identifiers
CAS Registry Number
2075-45-8
SMILES
Brc1cn[nH]c1
InChI Key
WVGCPEDBFHEHEZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
Names and Synonyms
- 4-Bromopyrazole Systematic Name
- 1H-Pyrazole, 4-bromo- Synonym
- Pyrazole, 4-bromo- Synonym
- 4-Bromo-1H-pyrazole Synonym
- 4-Bromopyrazole Synonym
- NSC 522023 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.98 g/mol | CAS Common Chemistry |
| 146.975 g/mol | RDKit | |
| 147.983 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WVGCPEDBFHEHEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | 4-Bromopyrazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.1722 | RDKit |
| Molar Refractivity | 26.287699999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.947960196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 146.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3BrN2.
