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Molecule
1H-Pyrazole-1-Carboxamidine Hydrochloride
CAS: 4023-02-3 · C4H7ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4023-02-3
- Molecular Formula
- C4H7ClN4
- Molecular Mass
- 146.58 g/mol
Identifiers
CAS Registry Number
4023-02-3
SMILES
Cl.N=C(N)n1cccn1
InChI Key
RBZRMBCLZMEYEH-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4.ClH/c5-4(6)8-3-1-2-7-8;/h1-3H,(H3,5,6);1H
Names and Synonyms
- 1H-Pyrazole-1-Carboxamidine Hydrochloride Synonym
- 1H-Pyrazole-1-carboximidamide, hydrochloride (1:1) Synonym
- Pyrazole-1-carboxamidine, hydrochloride Synonym
- 1H-Pyrazole-1-carboximidamide, monohydrochloride Synonym
- 1H-Pyrazole-1-carboxamidine hydrochloride Synonym
- Pyrazole-1-carboximidamide hydrochloride Synonym
- Praxadine hydrochloride Synonym
- 1-Amidinopyrazole hydrochloride Synonym
- 1H-Pyrazole-1-carboxamidine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.58 g/mol | CAS Common Chemistry |
| 146.58100000000002 g/mol | RDKit | |
| 146.581 g/mol | RDKit | |
| 147.586 g/mol | chempirical lib | |
| 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.69 Ų | RDKit |
| 62.05 Ų | chempirical lib | |
| LogP | 0.04647000000000007 | RDKit |
| 0.0465 | RDKit | |
| Molar Refractivity | 36.78710000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.035923904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 146.58 g/mol. Edit any field — others recompute live.
