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5-Amino-4-Cyano-1-Phenyl-1H-Pyrazole-3-Acetonitrile
CAS: 7152-40-1 | C12H9N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7152-40-1
Molecular Formula:
C12H9N5
Molecular Mass:
223.24 g/mol
Names and Synonyms:
5-Amino-4-Cyano-1-Phenyl-1H-Pyrazole-3-Acetonitrile
1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl-
Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl-
5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile
5-Amino-4-cyano-3-cyanomethyl-1-phenylpyrazole
NSC 22494
Identifiers:
SMILES:
N#CCc1nn(-c2ccccc2)c(N)c1C#N
InChI:
InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2
Key Properties
Melting Point
166-167 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.24 g/mol | CAS Common Chemistry |
| 223.239 g/mol | RDKit | |
| 223.08579528799999 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=NN(C=2C=CC=CC2)C1N)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GUHSDYKJSKLWJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.41999999999999 Ų | RDKit |
| LogP | 1.3922599999999998 | RDKit |
| Molar Refractivity | 62.008400000000016 | RDKit |
