Back to Search
Molecule
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
Identifiers
CAS Registry Number
1297537-45-1
SMILES
CC(=O)c1cc(C(=O)O)n[nH]1
InChI Key
HFBWRCZRDIVAMQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
Names and Synonyms
- 3-Acetyl-1H-Pyrazole-5-Carboxylic Acid Synonym
- 1H-Pyrazole-3-carboxylic acid, 5-acetyl- Synonym
- 5-Acetyl-1H-pyrazole-3-carboxylic acid Synonym
- 3-Acetyl-1H-pyrazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.12499999999997 g/mol | RDKit | |
| 154.125 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 |
| 83.05 Ų | RDKit | |
| 78.76 Ų | chempirical lib | |
| LogP | 0.3105 | RDKit |
| Molar Refractivity | 35.55149999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
