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5-(4-Bromophenyl)-1H-Pyrazol-3-Amine
CAS: 78583-82-1 | C9H8BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78583-82-1
Molecular Formula:
C9H8BrN3
Molecular Mass:
238.09 g/mol
Names and Synonyms:
5-(4-Bromophenyl)-1H-Pyrazol-3-Amine
1H-Pyrazol-3-amine, 5-(4-bromophenyl)-
Pyrazole, 3(or 5)-amino-5(or 3)-(p-bromophenyl)-
5-(4-Bromophenyl)-1H-pyrazol-3-amine
3-(4-Bromophenyl)-1H-pyrazol-5-amine
3-Amino-5-(4-bromophenyl)-1H-pyrazole
Identifiers:
SMILES:
N=c1cc(-c2ccc(Br)cc2)[nH][nH]1
InChI:
InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.09 g/mol | CAS Common Chemistry |
| 238.08800000000002 g/mol | RDKit | |
| 236.990159356 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC(=CC1)C2=CC(=NN2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FTCWIBNIYIEHDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4-Bromophenyl)-1H-pyrazol-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | 2.2517699999999996 | RDKit |
| Molar Refractivity | 54.134100000000004 | RDKit |
