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Molecule
4-Bromo-3-Methyl-1H-Pyrazole
CAS: 13808-64-5 · C4H5BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13808-64-5
- Molecular Formula
- C4H5BrN2
- Molecular Mass
- 161.00 g/mol
Identifiers
CAS Registry Number
13808-64-5
SMILES
Cc1n[nH]cc1Br
InChI Key
IXQPRETWBGVNPJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
Names and Synonyms
- 4-Bromo-3-Methyl-1H-Pyrazole Synonym
- 1H-Pyrazole, 4-bromo-3-methyl- Synonym
- Pyrazole, 4-bromo-3-methyl- Synonym
- 4-Bromo-3-methyl-1H-pyrazole Synonym
- 4-Bromo-3-methylpyrazole Synonym
- 3-Methyl-4-bromopyrazole Synonym
- NSC 50563 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.00 g/mol | CAS Common Chemistry |
| 161.00199999999998 g/mol | RDKit | |
| 161.002 g/mol | RDKit | |
| 162.01 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CNN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IXQPRETWBGVNPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-methyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.4806199999999998 | RDKit |
| 1.4806 | RDKit | |
| Molar Refractivity | 31.024699999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 159.96361026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
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.
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MW = 161.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5BrN2.
