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Molecule
5-(4-Methylphenyl)-1H-Pyrazol-3-Amine
CAS: 78597-54-3 · C10H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78597-54-3
- Molecular Formula
- C10H11N3
- Molecular Mass
- 173.22 g/mol
Identifiers
CAS Registry Number
78597-54-3
SMILES
Cc1ccc(-c2cc(=N)[nH][nH]2)cc1
InChI Key
GVPFRVKDBZWRCZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(4-Methylphenyl)-1H-Pyrazol-3-Amine Systematic Name
- 1H-Pyrazol-3-amine, 5-(4-methylphenyl)- Synonym
- 5-(4-Methylphenyl)-1H-pyrazol-3-amine Synonym
- 3-Amino-5-(4-methylphenyl)pyrazole Synonym
- 3-Amino-5-(p-tolyl)pyrazole Synonym
- 5-Amino-3-(4-methylphenyl)-1H-pyrazole Synonym
- 3-(4-Methylphenyl)-5-amino-1H-pyrazole Synonym
- 5-(p-Tolyl)-1H-pyrazol-3-amine Synonym
- 1H-Pyrazol-3-amine 5-(4-methylphenyl)- Synonym
- 3-Amino-5-(4-methylphenyl)-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.22 g/mol | CAS Common Chemistry |
| 173.21900000000002 g/mol | RDKit | |
| 173.219 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 |
| 1.7977 | RDKit | |
| Molar Refractivity | 51.17110000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 173.095297352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 173.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N3.
