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1,5-Dimethyl-1H-Pyrazole-3-Carboxylic Acid
CAS: 5744-59-2 | C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5744-59-2
Molecular Formula:
C6H8N2O2
Molecular Mass:
140.14 g/mol
Names and Synonyms:
1,5-Dimethyl-1H-Pyrazole-3-Carboxylic Acid
1H-Pyrazole-3-carboxylic acid, 1,5-dimethyl-
Pyrazole-3-carboxylic acid, 1,5-dimethyl-
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid
1,5-Dimethyl-3-pyrazolecarboxylic acid
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid
Identifiers:
SMILES:
Cc1cc(C(=O)O)nn1C
InChI:
InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
Key Properties
Melting Point
176-178 °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 | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| 140.058577496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NN(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PXRXGHUTKHXUGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 0.42671999999999993 | RDKit |
| Molar Refractivity | 34.90429999999999 | RDKit |
