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Molecule
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 Mass
- 122.13 g/mol
Identifiers
CAS Registry Number
5334-41-8
SMILES
Cn1ncc(C#N)c1N
InChI Key
MZFBWODPTSTYAI-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3
Names and Synonyms
- 5-Amino-1-Methyl-1H-Pyrazole-4-Carbonitrile Synonym
- 1H-Pyrazole-4-carbonitrile, 5-amino-1-methyl- Synonym
- Pyrazole-4-carbonitrile, 5-amino-1-methyl- Synonym
- 5-Amino-1-methyl-1H-pyrazole-4-carbonitrile Synonym
- 5-Amino-1-methyl-4-cyanopyrazole Synonym
- 5-Amino-4-cyano-1-methylpyrazole Synonym
- 1-Methyl-4-cyano-5-aminopyrazole Synonym
- 5-Amino-4-cyano-1-methyl-1H-pyrazole Synonym
- NSC 102022 Synonym
- NSC 1412 Synonym
- 5-Amino-1-methylpyrazole-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.13100000000001 g/mol | RDKit | |
| 122.131 g/mol | RDKit | |
| 123.139 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=NN(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZFBWODPTSTYAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | 5-Amino-1-methyl-1H-pyrazole-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.63 Ų | RDKit |
| 62.38 Ų | chempirical lib | |
| LogP | -0.1260199999999999 | RDKit |
| -0.126 | RDKit | |
| Molar Refractivity | 32.3354 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 122.05924619199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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MW = 122.13 g/mol. Edit any field — others recompute live.
