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5-Amino-4-Cyano-1H-Pyrazole-3-Acetonitrile
CAS: 54711-21-6 | C6H5N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54711-21-6
Molecular Formula:
C6H5N5
Molecular Weight:
147.141 g/mol
Names and Synonyms:
5-Amino-4-Cyano-1H-Pyrazole-3-Acetonitrile
3-Amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile
3-Cyanomethyl-4-cyano-5-amino-1H-pyrazole
5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile
NSC 22478
3-Amino-4-cyano-5-cyanomethylpyrazole
5-Amino-4-cyano-3-(cyanomethyl)pyrazole
5-Amino-4-cyano-1H-pyrazole-3-acetonitrile
Pyrazole-3-acetonitrile, 5-amino-4-cyano-
1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-
Identifiers:
SMILES:
N#CCc1[nH][nH]c(=N)c1C#N
InChI:
InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=C(N)NN=C1CC#N None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=GSXISOIYTHIBLC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 197-198 °C @ Solvent: Water None | Legacy Database |
| cas-name | 5-Amino-4-cyano-1H-pyrazole-3-acetonitrile None | Legacy Database |
| LogP | -0.23997000000000013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.141 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.05449516 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 103.00999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.0301 | RDKit |
