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1H-Pyrazole-3-Carboxylic Acid, 1-Methyl-, Methyl Ester
CAS: 17827-61-1 | C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17827-61-1
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.142 g/mol
Names and Synonyms:
1H-Pyrazole-3-Carboxylic Acid, 1-Methyl-, Methyl Ester
1H-Pyrazole-3-carboxylic acid, 1-methyl-, methyl ester
Pyrazole-3-carboxylic acid, 1-methyl-, methyl ester
Methyl 1-methyl-1H-pyrazole-3-carboxylate
1-Methyl-1H-Pyrazole-3-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccn(C)n1
InChI:
InChI=1S/C6H8N2O2/c1-8-4-3-5(7-8)6(9)10-2/h3-4H,1-2H3
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-boiling-point | 108-110 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C1=NN(C=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O2/c1-8-4-3-5(7-8)6(9)10-2/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WUUOFOYBXXQAGD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-Pyrazole-3-carboxylic acid, 1-methyl-, methyl ester None | Legacy Database |
| LogP | 0.20669999999999988 | 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 | 4 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 44.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.54749999999999 | RDKit |
