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Molecule
5-Amino-1H-Pyrazole-1-Ethanol
CAS: 73616-27-0 · C5H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73616-27-0
- Molecular Formula
- C5H9N3O
- Molecular Mass
- 127.15 g/mol
Identifiers
CAS Registry Number
73616-27-0
SMILES
Nc1ccnn1CCO
InChI Key
IHQRJCVJAUKIEP-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N3O/c6-5-1-2-7-8(5)3-4-9/h1-2,9H,3-4,6H2
Names and Synonyms
- 5-Amino-1H-Pyrazole-1-Ethanol Synonym
- 1H-Pyrazole-1-ethanol, 5-amino- Synonym
- Pyrazole-1-ethanol, 5-amino- Synonym
- 5-Amino-1H-pyrazole-1-ethanol Synonym
- 5-Amino-1-(2-hydroxyethyl)pyrazole Synonym
- NSC 267219 Synonym
- 2-(5-Amino-1H-pyrazol-1-yl)ethanol Synonym
- 2-(5-Amino-1H-pyrazol-1-yl)ethan-1-ol Synonym
- 2-(5-Aminopyrazol-1-yl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.15 g/mol | CAS Common Chemistry |
| 127.147 g/mol | RDKit | |
| Canonical SMILES | OCCN1N=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N3O/c6-5-1-2-7-8(5)3-4-9/h1-2,9H,3-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IHQRJCVJAUKIEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 5-Amino-1H-pyrazole-1-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| 61.62 Ų | chempirical lib | |
| LogP | -0.5424000000000002 | RDKit |
| -0.5424 | RDKit | |
| Molar Refractivity | 33.725199999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 127.07456190799999 g/mol | RDKit |
| Boiling Point | 133-140 °C @ 0.04 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
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 |
|---|
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 = 127.15 g/mol. Edit any field — others recompute live.
