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1H-Pyrazole-1-Carboxamidine Hydrochloride
CAS: 4023-02-3 | C4H7ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4023-02-3
Molecular Formula:
C4H7ClN4
Molecular Mass:
146.58 g/mol
Names and Synonyms:
1H-Pyrazole-1-Carboxamidine Hydrochloride
1H-Pyrazole-1-carboximidamide, hydrochloride (1:1)
Pyrazole-1-carboxamidine, hydrochloride
1H-Pyrazole-1-carboximidamide, monohydrochloride
1H-Pyrazole-1-carboxamidine hydrochloride
Pyrazole-1-carboximidamide hydrochloride
Praxadine hydrochloride
1-Amidinopyrazole hydrochloride
1H-Pyrazole-1-carboxamidine monohydrochloride
Identifiers:
SMILES:
Cl.N=C(N)n1cccn1
InChI:
InChI=1S/C4H6N4.ClH/c5-4(6)8-3-1-2-7-8;/h1-3H,(H3,5,6);1H
Key Properties
Melting Point
165-166 °C
CAS Common Chemistry
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 | 146.58 g/mol | CAS Common Chemistry |
| 146.58100000000002 g/mol | RDKit | |
| 146.035923904 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(N)N1N=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4.ClH/c5-4(6)8-3-1-2-7-8;/h1-3H,(H3,5,6);1H | CAS Common Chemistry |
| InChI Key | InChIKey=RBZRMBCLZMEYEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | 1H-Pyrazole-1-carboxamidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.69 Ų | RDKit |
| LogP | 0.04647000000000007 | RDKit |
| Molar Refractivity | 36.78710000000001 | RDKit |
