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5-(4-Methylphenyl)-1H-Pyrazol-3-Amine
CAS: 78597-54-3 | C10H11N3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
78597-54-3
Molecular Formula:
C10H11N3
Molecular Mass:
173.22 g/mol
Names and Synonyms:
5-(4-Methylphenyl)-1H-Pyrazol-3-Amine
1H-Pyrazol-3-amine, 5-(4-methylphenyl)-
5-(4-Methylphenyl)-1H-pyrazol-3-amine
3-Amino-5-(4-methylphenyl)pyrazole
3-Amino-5-(p-tolyl)pyrazole
5-Amino-3-(4-methylphenyl)-1H-pyrazole
3-(4-Methylphenyl)-5-amino-1H-pyrazole
5-(p-Tolyl)-1H-pyrazol-3-amine
1H-Pyrazol-3-amine 5-(4-methylphenyl)-
3-Amino-5-(4-methylphenyl)-1H-pyrazole
Identifiers:
SMILES:
Cc1ccc(-c2cc(=N)[nH][nH]2)cc1
InChI:
InChI=1S/C10H11N3/c1-7-2-4-8(5-3-7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
Key Properties
Melting Point
145-147 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.22 g/mol | CAS Common Chemistry |
| 173.21900000000002 g/mol | RDKit | |
| 173.095297352 g/mol | RDKit | |
| Canonical SMILES | N=1NC(=CC1N)C=2C=CC(=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3/c1-7-2-4-8(5-3-7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GVPFRVKDBZWRCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 5-(4-Methylphenyl)-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 | 1.7976899999999998 | RDKit |
| Molar Refractivity | 51.17110000000002 | RDKit |
