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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 Weight:
146.58100000000002 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.58100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.035923904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.04647000000000007 | RDKit |
| molecular_mass | 146.58 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N=C(N)N1N=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4.ClH/c5-4(6)8-3-1-2-7-8;/h1-3H,(H3,5,6);1H None | Legacy Database |
| cas-inchi-key | InChIKey=RBZRMBCLZMEYEH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 165-166 °C None | Legacy Database |
| cas-name | 1H-Pyrazole-1-carboxamidine hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.78710000000001 | RDKit |
