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Molecule
4-Bromo-1-Methyl-1H-Pyrazol-5-Amine
CAS: 105675-85-2 · C4H6BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105675-85-2
- Molecular Formula
- C4H6BrN3
- Molecular Mass
- 176.02 g/mol
Identifiers
CAS Registry Number
105675-85-2
SMILES
Cn1ncc(Br)c1N
InChI Key
ODFDZOQJRPDQDF-UHFFFAOYSA-N
InChI
InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3
Names and Synonyms
- 4-Bromo-1-Methyl-1H-Pyrazol-5-Amine Synonym
- 1H-Pyrazol-5-amine, 4-bromo-1-methyl- Synonym
- 4-Bromo-1-methyl-1H-pyrazol-5-amine Synonym
- 3-Amino-4-bromo-2-methylpyrazole Synonym
- 5-Amino-4-bromo-1-methylpyrazole Synonym
- 4-Bromo-2-methyl-2H-pyrazol-3-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.02 g/mol | CAS Common Chemistry |
| 176.017 g/mol | RDKit | |
| 177.025 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NN(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODFDZOQJRPDQDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-methyl-1H-pyrazol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 0.7647999999999999 | RDKit |
| 0.7648 | RDKit | |
| 0.77 | chempirical lib | |
| Molar Refractivity | 35.3204 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 174.974509292 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.
External Resources
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MW = 176.02 g/mol. Edit any field — others recompute live.
