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Molecule
5-Amino-4-Cyano-1-Phenyl-1H-Pyrazole-3-Acetonitrile
CAS: 7152-40-1 · C12H9N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7152-40-1
- Molecular Formula
- C12H9N5
- Molecular Mass
- 223.24 g/mol
Identifiers
CAS Registry Number
7152-40-1
SMILES
N#CCc1nn(-c2ccccc2)c(N)c1C#N
InChI Key
GUHSDYKJSKLWJF-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2
Names and Synonyms
- 5-Amino-4-Cyano-1-Phenyl-1H-Pyrazole-3-Acetonitrile Synonym
- 1H-Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl- Synonym
- Pyrazole-3-acetonitrile, 5-amino-4-cyano-1-phenyl- Synonym
- 5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile Synonym
- 5-Amino-4-cyano-3-cyanomethyl-1-phenylpyrazole Synonym
- NSC 22494 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.24 g/mol | CAS Common Chemistry |
| 223.239 g/mol | RDKit | |
| 224.247 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C(=NN(C=2C=CC=CC2)C1N)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N5/c13-7-6-11-10(8-14)12(15)17(16-11)9-4-2-1-3-5-9/h1-5H,6,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GUHSDYKJSKLWJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Amino-4-cyano-1-phenyl-1H-pyrazole-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.41999999999999 Ų | RDKit |
| 91.42 Ų | RDKit | |
| LogP | 1.3922599999999998 | RDKit |
| 1.3923 | RDKit | |
| Molar Refractivity | 62.008400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 223.08579528799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 223.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N5.
