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Molecule
3-Amino-4-Cyanopyrazole
CAS: 16617-46-2 · C4H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16617-46-2
- Molecular Formula
- C4H4N4
- Molecular Mass
- 108.10 g/mol
Identifiers
CAS Registry Number
16617-46-2
SMILES
N#Cc1c[nH][nH]c1=N
InChI Key
FFNKBQRKZRMYCL-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)
Names and Synonyms
- 3-Amino-4-Cyanopyrazole Systematic Name
- 1H-Pyrazole-4-carbonitrile, 3-amino- Synonym
- Pyrazole-4-carbonitrile, 3-amino- Synonym
- Pyrazole-4-carbonitrile, 3(or 5)-amino- Synonym
- 3-Amino-1H-pyrazole-4-carbonitrile Synonym
- 3-Amino-4-cyanopyrazole Synonym
- 5-Amino-4-cyanopyrazole Synonym
- 3-Amino-4-pyrazolecarbonitrile Synonym
- 5-Amino-4-pyrazolecarbonitrile Synonym
- 3-Aminopyrazol-4-carbonitrile Synonym
- NSC 44932 Synonym
- (4-Cyano-1H-pyrazol-3-yl)amine Synonym
- 3-Amino-4-cyano-1H-pyrazole Synonym
- 5-Amino-1H-pyrazole-4-carbonitrile Synonym
- 5-Amino-4-cyano-1H-pyrazole Synonym
- 4-Cyano-3-aminopyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.10 g/mol | CAS Common Chemistry |
| 108.10399999999998 g/mol | RDKit | |
| 108.104 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 |
| -0.3061 | RDKit | |
| Molar Refractivity | 25.7131 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 108.04359612799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 108.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N4.
