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Pyrazole-3,5-Dicarboxylic Acid
CAS: 3112-31-0 | C5H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3112-31-0
Molecular Formula:
C5H4N2O4
Molecular Mass:
156.10 g/mol
Names and Synonyms:
Pyrazole-3,5-Dicarboxylic Acid
1H-Pyrazole-3,5-dicarboxylic acid
Pyrazole-3,5-dicarboxylic acid
3,5-Dicarboxypyrazole
NSC 51108
3,5-Pyrazoledicarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(C(=O)O)[nH]n1
InChI:
InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
Key Properties
Melting Point
287 °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 | 156.10 g/mol | CAS Common Chemistry |
| 156.09699999999998 g/mol | RDKit | |
| 156.017106608 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NNC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YDMVPJZBYSWOOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 287 °C | CAS Common Chemistry |
| Name | Pyrazole-3,5-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.27999999999999 Ų | RDKit |
| LogP | -0.19389999999999996 | RDKit |
| Molar Refractivity | 32.50629999999999 | RDKit |
