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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
Names and Synonyms:
5-Amino-3-Methyl-1-Phenylpyrazole
1H-Pyrazol-5-amine, 3-methyl-1-phenyl-
Pyrazole, 5-amino-3-methyl-1-phenyl-
3-Methyl-1-phenyl-1H-pyrazol-5-amine
5-Amino-3-methyl-1-phenylpyrazole
1-Phenyl-3-methyl-5-aminopyrazole
3-Methyl-1-phenyl-5-pyrazolamine
5-Methyl-2-phenyl-2H-pyrazol-3-ylamine
3-Amino-5-methyl-2-phenyl-2H-pyrazole
3-Methyl-1-phenylpyrazol-5-amine
5-Amino-1-phenyl-3-methylpyrazole
5-Amino-3-methyl-1-phenyl-1H-pyrazole
1-Phenyl-3-methyl-1H-pyrazol-5-amine
Identifiers:
SMILES:
Cc1cc(N)n(-c2ccccc2)n1
InChI:
InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
Key Properties
Boiling Point
333 °C
CAS Common Chemistry
Melting Point
116 °C
CAS Common Chemistry
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 | 173.22 g/mol | CAS Common Chemistry |
| 173.21900000000002 g/mol | RDKit | |
| 173.095297352 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 52.713400000000014 | RDKit |
