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3-Amino-5-Phenylpyrazole
CAS: 1572-10-7 | C9H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1572-10-7
Molecular Formula:
C9H9N3
Molecular Mass:
159.19 g/mol
Names and Synonyms:
3-Amino-5-Phenylpyrazole
1H-Pyrazol-3-amine, 5-phenyl-
5-Phenyl-1H-pyrazol-3-ylamine
3-Amino-5-phenyl-2H-pyrazole
3-Phenyl-1H-pyrazol-5-amine
5-Amino-3-phenyl-1H-pyrazole
5-Phenylpyrazol-3-ylamine
Pyrazole, 3-amino-5-phenyl-
Pyrazole, 3(or 5)-amino-5(or 3)-phenyl-
5-Phenyl-1H-pyrazol-3-amine
3-Amino-5-phenylpyrazole
3-Phenyl-5-aminopyrazole
5-Amino-3-phenylpyrazole
5-Phenyl-3-aminopyrazole
3-Phenyl-5-pyrazolamine
5-Phenyl-3-pyrazolamine
3-Amino-5-phenyl-1H-pyrazole
5-Phenyl-1-pyrazol-3-amine
Identifiers:
SMILES:
N=c1cc(-c2ccccc2)[nH][nH]1
InChI:
InChI=1S/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
Key Properties
Melting Point
126-127 °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 | 159.19 g/mol | CAS Common Chemistry |
| 159.192 g/mol | RDKit | |
| 159.079647288 g/mol | RDKit | |
| Canonical SMILES | N=1NC(=CC1N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PWSZRRFDVPMZGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 3-Amino-5-phenylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4892699999999999 | RDKit |
| Molar Refractivity | 46.43410000000001 | RDKit |
