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3-Acetyl-1H-Pyrazole-5-Carboxylic Acid
CAS: 1297537-45-1 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1297537-45-1
Molecular Formula:
C6H6N2O3
Molecular Mass:
154.13 g/mol
Names and Synonyms:
3-Acetyl-1H-Pyrazole-5-Carboxylic Acid
1H-Pyrazole-3-carboxylic acid, 5-acetyl-
5-Acetyl-1H-pyrazole-3-carboxylic acid
3-Acetyl-1H-pyrazole-5-carboxylic acid
Identifiers:
SMILES:
CC(=O)c1cc(C(=O)O)n[nH]1
InChI:
InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
Key Properties
Melting Point
257-269 °C (decomp) @ Solvent: Ethanol, Benzene
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 | 154.13 g/mol | CAS Common Chemistry |
| 154.12499999999997 g/mol | RDKit | |
| 154.037842052 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NNC(=C1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HFBWRCZRDIVAMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257-269 °C (decomp) @ Solvent: Ethanol, Benzene | CAS Common Chemistry |
| Name | 3-Acetyl-1H-pyrazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.05000000000001 Ų | RDKit |
| LogP | 0.3105 | RDKit |
| Molar Refractivity | 35.55149999999998 | RDKit |
