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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 Weight:
140.142 g/mol
Names and Synonyms:
1,5-Dimethyl-1H-Pyrazole-3-Carboxylic Acid
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid
1,5-Dimethyl-3-pyrazolecarboxylic acid
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid
Pyrazole-3-carboxylic acid, 1,5-dimethyl-
1H-Pyrazole-3-carboxylic acid, 1,5-dimethyl-
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NN(C(=C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=PXRXGHUTKHXUGF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 176-178 °C None | Legacy Database |
| cas-name | 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid None | Legacy Database |
| LogP | 0.42671999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.12 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.90429999999999 | RDKit |
