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1H-Pyrazole-5-Carbonitrile, 1-Methyl-3-[(Methylamino)Methyl]-, Hydrochloride (1:1)
CAS: 1643141-20-1 | C7H11ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1643141-20-1
Molecular Formula:
C7H11ClN4
Molecular Mass:
186.65 g/mol
Names and Synonyms:
1H-Pyrazole-5-Carbonitrile, 1-Methyl-3-[(Methylamino)Methyl]-, Hydrochloride (1:1)
1H-Pyrazole-5-carbonitrile, 1-methyl-3-[(methylamino)methyl]-, hydrochloride (1:1)
1H-Pyrazole-5-carbonitrile 1-methyl-3-[(methylamino)methyl]-, hydrochloride (1:1)
Identifiers:
SMILES:
CNCc1cc(C#N)n(C)n1.Cl
InChI:
InChI=1S/C7H10N4.ClH/c1-9-5-6-3-7(4-8)11(2)10-6;/h3,9H,5H2,1-2H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.65 g/mol | CAS Common Chemistry |
| 186.64600000000002 g/mol | RDKit | |
| 186.06722403199998 g/mol | RDKit | |
| Canonical SMILES | Cl.N#CC1=CC(=NN1C)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N4.ClH/c1-9-5-6-3-7(4-8)11(2)10-6;/h3,9H,5H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HJPCRCYMQZBXDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Pyrazole-5-carbonitrile, 1-methyl-3-[(methylamino)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.64 Ų | RDKit |
| LogP | 0.43298 | RDKit |
| Molar Refractivity | 47.93470000000002 | RDKit |
