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Molecule
3-Amino-1H-Pyrazole-4-Carboxamide Sulfate (2:1)
CAS: 27511-79-1 · C4H8N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27511-79-1
- Molecular Formula
- C4H8N4O5S
- Molecular Mass
- 224.20 g/mol
Identifiers
CAS Registry Number
27511-79-1
SMILES
N=C(O)c1c[nH][nH]c1=N.O=S(=O)(O)O
InChI Key
RHMSRJURIHDMNK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O.H2O4S/c5-3-2(4(6)9)1-7-8-3;1-5(2,3)4/h1H,(H2,6,9)(H3,5,7,8);(H2,1,2,3,4)
Names and Synonyms
- 3-Amino-1H-Pyrazole-4-Carboxamide Sulfate (2:1) Systematic Name
- 1H-Pyrazole-4-carboxamide, 3-amino-, sulfate (2:1) Synonym
- Pyrazole-4-carboxamide, 3-amino-, sulfate (2:1) Synonym
- 3-Amino-1H-pyrazole-4-carboxamide sulfate (2:1) Synonym
- 3-Amino-1H-pyrazole-4-carboxamide hemisulfate Synonym
- 3-Amino-4-pyrazolecarboxamide hemisulfate salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.20 g/mol | CAS Common Chemistry |
| 224.198 g/mol | RDKit | |
| 224.191 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=CNN=C1N.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O.H2O4S/c5-3-2(4(6)9)1-7-8-3;1-5(2,3)4/h1H,(H2,6,9)(H3,5,7,8);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RHMSRJURIHDMNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-225 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Amino-1H-pyrazole-4-carboxamide sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 174.10999999999996 Ų | RDKit |
| 174.11 Ų | RDKit | |
| 174.83 Ų | chempirical lib | |
| LogP | -0.9471600000000002 | RDKit |
| -0.9472 | RDKit | |
| Molar Refractivity | 44.63299999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.021540356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 224.20 g/mol. Edit any field — others recompute live.
