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5-(4-Fluorophenyl)-1H-Pyrazol-3-Amine
CAS: 72411-52-0 | C9H8FN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72411-52-0
Molecular Formula:
C9H8FN3
Molecular Mass:
177.18 g/mol
Names and Synonyms:
5-(4-Fluorophenyl)-1H-Pyrazol-3-Amine
1H-Pyrazol-3-amine, 5-(4-fluorophenyl)-
5-(4-Fluorophenyl)-1H-pyrazol-3-amine
5-(4-Fluorophenyl)-1H-pyrazol-3-ylamine
3-Amino-5-(4-fluorophenyl)-1H-pyrazole
5-(4-Fluorophenyl)-3-aminopyrazole
3-Amino-5-(4-fluorophenyl)pyrazole
Identifiers:
SMILES:
N=c1cc(-c2ccc(F)cc2)[nH][nH]1
InChI:
InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
Key Properties
Melting Point
154 °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 | 177.18 g/mol | CAS Common Chemistry |
| 177.18200000000002 g/mol | RDKit | |
| 177.070225476 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C2=CC(=NN2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QYEHDCXFXONDPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | 5-(4-Fluorophenyl)-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 | 1.6283699999999997 | RDKit |
| Molar Refractivity | 46.392100000000006 | RDKit |
