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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 Weight:
108.10399999999998 g/mol
Names and Synonyms:
3-Amino-4-Cyanopyrazole
4-Cyano-3-aminopyrazole
5-Amino-4-cyano-1H-pyrazole
5-Amino-1H-pyrazole-4-carbonitrile
3-Amino-4-cyano-1H-pyrazole
(4-Cyano-1H-pyrazol-3-yl)amine
NSC 44932
3-Aminopyrazol-4-carbonitrile
5-Amino-4-pyrazolecarbonitrile
3-Amino-4-pyrazolecarbonitrile
5-Amino-4-cyanopyrazole
3-Amino-4-cyanopyrazole
3-Amino-1H-pyrazole-4-carbonitrile
Pyrazole-4-carbonitrile, 3(or 5)-amino-
Pyrazole-4-carbonitrile, 3-amino-
1H-Pyrazole-4-carbonitrile, 3-amino-
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)
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 |
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200 ppm
180
160
140
120
100
80
60
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 108.10399999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 108.04359612799999 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 3 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 | 79.22 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -0.3060500000000001 | RDKit |
molecular_mass | 108.10 g/mol | Legacy Database |
cas-canonical-smile | N#CC1=CNN=C1N None | Legacy Database |
cas-inchi | InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8) None | Legacy Database |
cas-inchi-key | InChIKey=FFNKBQRKZRMYCL-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 174-175 °C @ Solvent: Water None | Legacy Database |
cas-name | 3-Amino-4-cyanopyrazole None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 25.7131 | RDKit |