Back to Search
3-Amino-4-Cyanopyrazole
CAS: 16617-46-2 | C4H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16617-46-2
Molecular Formula:
C4H4N4
Molecular Mass:
108.10 g/mol
Names and Synonyms:
3-Amino-4-Cyanopyrazole
1H-Pyrazole-4-carbonitrile, 3-amino-
Pyrazole-4-carbonitrile, 3-amino-
Pyrazole-4-carbonitrile, 3(or 5)-amino-
3-Amino-1H-pyrazole-4-carbonitrile
3-Amino-4-cyanopyrazole
5-Amino-4-cyanopyrazole
3-Amino-4-pyrazolecarbonitrile
5-Amino-4-pyrazolecarbonitrile
3-Aminopyrazol-4-carbonitrile
NSC 44932
(4-Cyano-1H-pyrazol-3-yl)amine
3-Amino-4-cyano-1H-pyrazole
5-Amino-1H-pyrazole-4-carbonitrile
5-Amino-4-cyano-1H-pyrazole
4-Cyano-3-aminopyrazole
Identifiers:
SMILES:
N#Cc1c[nH][nH]c1=N
InChI:
InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)
Key Properties
Melting Point
174-175 °C @ Solvent: Water
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 | 108.10 g/mol | CAS Common Chemistry |
| 108.10399999999998 g/mol | RDKit | |
| 108.04359612799999 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CNN=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FFNKBQRKZRMYCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Amino-4-cyanopyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.22 Ų | RDKit |
| LogP | -0.3060500000000001 | RDKit |
| Molar Refractivity | 25.7131 | RDKit |
