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5-Methyl-1H-Pyrazole-3-Carboxylic Acid Ethyl Ester
CAS: 4027-57-0 | C7H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4027-57-0
Molecular Formula:
C7H10N2O2
Molecular Weight:
154.16899999999998 g/mol
Names and Synonyms:
5-Methyl-1H-Pyrazole-3-Carboxylic Acid Ethyl Ester
1H-Pyrazole-3-carboxylic acid, 5-methyl-, ethyl ester
Pyrazole-3-carboxylic acid, 5-methyl-, ethyl ester
Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-methyl-, ethyl ester
Ethyl 3-methyl-5-pyrazolecarboxylate
Ethyl 5-methylpyrazole-3-carboxylate
3-Ethoxycarbonyl-5-methylpyrazole
5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester
NSC 44006
NSC 62433
5-Methylpyrazole-3-carboxylic acid ethyl ester
Ethyl 5-methyl-1H-pyrazole-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc(C)[nH]n1
InChI:
InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.16899999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.07422756 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 54.980000000000004 Ų | RDKit |
| Physical Properties | LogP | 0.89482 | RDKit |
| molecular_mass | 154.17 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(OCC)C1=NNC(=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=BOTXQJAHRCGJEG-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 82 °C | Legacy Database | |
| cas-name | 5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester | Legacy Database | |
| Molar | Molar Refractivity | 39.2812 | RDKit |
