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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
Names and Synonyms:
5-Amino-1H-Pyrazole-1-Ethanol
1H-Pyrazole-1-ethanol, 5-amino-
Pyrazole-1-ethanol, 5-amino-
5-Amino-1H-pyrazole-1-ethanol
5-Amino-1-(2-hydroxyethyl)pyrazole
NSC 267219
2-(5-Amino-1H-pyrazol-1-yl)ethanol
2-(5-Amino-1H-pyrazol-1-yl)ethan-1-ol
2-(5-Aminopyrazol-1-yl)ethanol
Identifiers:
SMILES:
Nc1ccnn1CCO
InChI:
InChI=1S/C5H9N3O/c6-5-1-2-7-8(5)3-4-9/h1-2,9H,3-4,6H2
Key Properties
Boiling Point
133-140 °C @ Press: 0.04 Torr
CAS Common Chemistry
Melting Point
108-109 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.15 g/mol | CAS Common Chemistry |
| 127.147 g/mol | RDKit | |
| 127.07456190799999 g/mol | RDKit | |
| Boiling Point | 133-140 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| LogP | -0.5424000000000002 | RDKit |
| Molar Refractivity | 33.725199999999994 | RDKit |
