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Molecule
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 Mass
- 147.14 g/mol
Identifiers
CAS Registry Number
54711-21-6
SMILES
N#CCc1[nH][nH]c(=N)c1C#N
InChI Key
GSXISOIYTHIBLC-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
Names and Synonyms
- 5-Amino-4-Cyano-1H-Pyrazole-3-Acetonitrile Systematic Name
- 1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano- Synonym
- Pyrazole-3-acetonitrile, 5-amino-4-cyano- Synonym
- 5-Amino-4-cyano-1H-pyrazole-3-acetonitrile Synonym
- 5-Amino-4-cyano-3-(cyanomethyl)pyrazole Synonym
- 3-Amino-4-cyano-5-cyanomethylpyrazole Synonym
- NSC 22478 Synonym
- 5-Amino-3-cyanomethyl-1H-pyrazole-4-carbonitrile Synonym
- 3-Cyanomethyl-4-cyano-5-amino-1H-pyrazole Synonym
- 3-Amino-5-(cyanomethyl)-1H-pyrazole-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.14 g/mol | CAS Common Chemistry |
| 147.141 g/mol | RDKit | |
| 148.149 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=C(N)NN=C1CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GSXISOIYTHIBLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Amino-4-cyano-1H-pyrazole-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.00999999999999 Ų | RDKit |
| 103.01 Ų | RDKit | |
| LogP | -0.23997000000000013 | RDKit |
| -0.24 | RDKit | |
| Molar Refractivity | 35.0301 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 147.05449516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 147.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N5.
