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Molecule
5-Amino-1-Phenyl-1H-Pyrazole-4-Carbonitrile
CAS: 5334-43-0 · C10H8N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5334-43-0
- Molecular Formula
- C10H8N4
- Molecular Mass
- 184.20 g/mol
Identifiers
CAS Registry Number
5334-43-0
SMILES
N#Cc1cnn(-c2ccccc2)c1N
InChI Key
MAKQREKUUHPPIS-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2
Names and Synonyms
- 5-Amino-1-Phenyl-1H-Pyrazole-4-Carbonitrile Synonym
- 1H-Pyrazole-4-carbonitrile, 5-amino-1-phenyl- Synonym
- Pyrazole-4-carbonitrile, 5-amino-1-phenyl- Synonym
- 5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile Synonym
- 5-Amino-4-cyano-1-phenylpyrazole Synonym
- 5-Amino-1-phenyl-4-pyrazolecarbonitrile Synonym
- MB 3670 Synonym
- M and B 36701 Synonym
- NSC 1414 Synonym
- 1-Phenyl-4-cyano-5-aminopyrazole Synonym
- 5-Amino-4-cyano-1-phenyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.20 g/mol | CAS Common Chemistry |
| 184.202 g/mol | RDKit | |
| 185.21 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=NN(C=2C=CC=CC2)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MAKQREKUUHPPIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.63 Ų | RDKit |
| 62.38 Ų | chempirical lib | |
| LogP | 1.32618 | RDKit |
| 1.3262 | RDKit | |
| Molar Refractivity | 52.69140000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.074896256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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 = 184.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N4.
