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Molecule
4,5-Diamino-1-(2-Hydroxyethyl)Pyrazole Sulfate
CAS: 155601-30-2 · C5H12N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 155601-30-2
- Molecular Formula
- C5H12N4O5S
- Molecular Mass
- 240.24 g/mol
Identifiers
CAS Registry Number
155601-30-2
SMILES
Nc1cnn(CCO)c1N.O=S(=O)(O)O
InChI Key
IBCDZZHMNXXYAP-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N4O.H2O4S/c6-4-3-8-9(1-2-10)5(4)7;1-5(2,3)4/h3,10H,1-2,6-7H2;(H2,1,2,3,4)
Names and Synonyms
- 4,5-Diamino-1-(2-Hydroxyethyl)Pyrazole Sulfate Synonym
- 1H-Pyrazole-1-ethanol, 4,5-diamino-, sulfate (1:1) Synonym
- 1H-Pyrazole-1-ethanol, 4,5-diamino-, sulfate (1:1) (salt) Synonym
- 4,5-Diamino-1-(2-hydroxyethyl)-1H-pyrazole sulfate Synonym
- 4,5-Diamino-1-(2-hydroxyethyl)pyrazole sulfate Synonym
- 1-(2-Hydroxyethyl)-4,5-diaminopyrazole sulfate Synonym
- Rodol HDAP Synonym
- Jarocol AHP Synonym
- 1-Hydroxyethyl-4,5-diaminopyrazole sulfate Synonym
- 2-(4,5-Diamino-1H-pyrazol-1-yl)ethan-1-ol; sulfuric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.24 g/mol | CAS Common Chemistry |
| 240.24099999999999 g/mol | RDKit | |
| 240.241 g/mol | RDKit | |
| 241.242 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OCCN1N=CC(N)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N4O.H2O4S/c6-4-3-8-9(1-2-10)5(4)7;1-5(2,3)4/h3,10H,1-2,6-7H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=IBCDZZHMNXXYAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Diamino-1-(2-hydroxyethyl)pyrazole sulfate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 164.68999999999997 Ų | RDKit |
| 164.69 Ų | RDKit | |
| LogP | -1.612999999999999 | RDKit |
| -1.613 | RDKit | |
| Molar Refractivity | 52.315000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 240.052840484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 240.24 g/mol. Edit any field — others recompute live.
