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Molecule
5-Amino-3-Methyl-1-Phenylpyrazole
CAS: 1131-18-6 · C10H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1131-18-6
- Molecular Formula
- C10H11N3
- Molecular Mass
- 173.22 g/mol
Identifiers
CAS Registry Number
1131-18-6
SMILES
Cc1cc(N)n(-c2ccccc2)n1
InChI Key
FMKMKBLHMONXJM-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
Names and Synonyms
- 5-Amino-3-Methyl-1-Phenylpyrazole Systematic Name
- 1H-Pyrazol-5-amine, 3-methyl-1-phenyl- Synonym
- Pyrazole, 5-amino-3-methyl-1-phenyl- Synonym
- 3-Methyl-1-phenyl-1H-pyrazol-5-amine Synonym
- 5-Amino-3-methyl-1-phenylpyrazole Synonym
- 1-Phenyl-3-methyl-5-aminopyrazole Synonym
- 3-Methyl-1-phenyl-5-pyrazolamine Synonym
- 5-Methyl-2-phenyl-2H-pyrazol-3-ylamine Synonym
- 3-Amino-5-methyl-2-phenyl-2H-pyrazole Synonym
- 3-Methyl-1-phenylpyrazol-5-amine Synonym
- 5-Amino-1-phenyl-3-methylpyrazole Synonym
- 5-Amino-3-methyl-1-phenyl-1H-pyrazole Synonym
- 1-Phenyl-3-methyl-1H-pyrazol-5-amine 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 | |
| 174.227 g/mol | chempirical lib | |
| Boiling Point | 333 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(C=C(N)N1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMKMKBLHMONXJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | 5-Amino-3-methyl-1-phenylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 1.7629199999999998 | RDKit |
| 1.7629 | RDKit | |
| Molar Refractivity | 52.713400000000014 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...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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.
