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5-Amino-1-Phenyl-1H-Pyrazole-4-Carbonitrile
CAS: 5334-43-0 | C10H8N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5334-43-0
Molecular Formula:
C10H8N4
Molecular Mass:
184.20 g/mol
Names and Synonyms:
5-Amino-1-Phenyl-1H-Pyrazole-4-Carbonitrile
1H-Pyrazole-4-carbonitrile, 5-amino-1-phenyl-
Pyrazole-4-carbonitrile, 5-amino-1-phenyl-
5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile
5-Amino-4-cyano-1-phenylpyrazole
5-Amino-1-phenyl-4-pyrazolecarbonitrile
MB 3670
M and B 36701
NSC 1414
1-Phenyl-4-cyano-5-aminopyrazole
5-Amino-4-cyano-1-phenyl-1H-pyrazole
Identifiers:
SMILES:
N#Cc1cnn(-c2ccccc2)c1N
InChI:
InChI=1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2
Key Properties
Melting Point
140 °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 | 184.20 g/mol | CAS Common Chemistry |
| 184.202 g/mol | RDKit | |
| 184.074896256 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=NN(C=2C=CC=CC2)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MAKQREKUUHPPIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.63 Ų | RDKit |
| LogP | 1.32618 | RDKit |
| Molar Refractivity | 52.69140000000001 | RDKit |
