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Molecule
5-(4-Bromophenyl)-1H-Pyrazol-3-Amine
CAS: 78583-82-1 · C9H8BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78583-82-1
- Molecular Formula
- C9H8BrN3
- Molecular Mass
- 238.09 g/mol
Identifiers
CAS Registry Number
78583-82-1
SMILES
N=c1cc(-c2ccc(Br)cc2)[nH][nH]1
InChI Key
FTCWIBNIYIEHDT-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(4-Bromophenyl)-1H-Pyrazol-3-Amine Systematic Name
- 1H-Pyrazol-3-amine, 5-(4-bromophenyl)- Synonym
- Pyrazole, 3(or 5)-amino-5(or 3)-(p-bromophenyl)- Synonym
- 5-(4-Bromophenyl)-1H-pyrazol-3-amine Synonym
- 3-(4-Bromophenyl)-1H-pyrazol-5-amine Synonym
- 3-Amino-5-(4-bromophenyl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.09 g/mol | CAS Common Chemistry |
| 238.08800000000002 g/mol | RDKit | |
| 238.088 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 |
| 2.2518 | RDKit | |
| Molar Refractivity | 54.134100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.990159356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
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MW = 238.09 g/mol. Edit any field — others recompute live.
