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5-Amino-1-Methyl-1H-Pyrazole-4-Carbonitrile
CAS: 5334-41-8 | C5H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5334-41-8
Molecular Formula:
C5H6N4
Molecular Weight:
122.13100000000001 g/mol
Names and Synonyms:
5-Amino-1-Methyl-1H-Pyrazole-4-Carbonitrile
1H-Pyrazole-4-carbonitrile, 5-amino-1-methyl-
Pyrazole-4-carbonitrile, 5-amino-1-methyl-
5-Amino-1-methyl-1H-pyrazole-4-carbonitrile
5-Amino-1-methyl-4-cyanopyrazole
5-Amino-4-cyano-1-methylpyrazole
1-Methyl-4-cyano-5-aminopyrazole
5-Amino-4-cyano-1-methyl-1H-pyrazole
NSC 102022
NSC 1412
5-Amino-1-methylpyrazole-4-carbonitrile
Identifiers:
SMILES:
Cn1ncc(C#N)c1N
InChI:
InChI=1S/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.13100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.05924619199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.63 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.1260199999999999 | RDKit |
| molecular_mass | 122.13 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=NN(C1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MZFBWODPTSTYAI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 222-223 °C None | Legacy Database |
| cas-name | 5-Amino-1-methyl-1H-pyrazole-4-carbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.3354 | RDKit |
