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Molecule
4-Bromo-3,5-Dimethylpyrazole
CAS: 3398-16-1 · C5H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3398-16-1
- Molecular Formula
- C5H7BrN2
- Molecular Mass
- 175.03 g/mol
Identifiers
CAS Registry Number
3398-16-1
SMILES
Cc1n[nH]c(C)c1Br
InChI Key
RISOHYOEPYWKOB-UHFFFAOYSA-N
InChI
InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
Names and Synonyms
- 4-Bromo-3,5-Dimethylpyrazole Synonym
- 1H-Pyrazole, 4-bromo-3,5-dimethyl- Synonym
- Pyrazole, 4-bromo-3,5-dimethyl- Synonym
- 4-Bromo-3,5-dimethyl-1H-pyrazole Synonym
- GF 12 Synonym
- 3,5-Dimethyl-4-bromopyrazole Synonym
- 4-Bromo-3,5-dimethylpyrazole Synonym
- NSC 50564 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.03 g/mol | CAS Common Chemistry |
| 175.029 g/mol | RDKit | |
| 176.037 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C(=NNC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=RISOHYOEPYWKOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 4-Bromo-3,5-dimethylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.78904 | RDKit |
| 1.789 | RDKit | |
| Molar Refractivity | 35.761700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 173.979260324 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.
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MW = 175.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7BrN2.
