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1H-Pyrazole-4-Carboxylic Acid, 3-Methyl-, Ethyl Ester
CAS: 85290-78-4 | C7H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85290-78-4
Molecular Formula:
C7H10N2O2
Molecular Weight:
154.16899999999998 g/mol
Names and Synonyms:
1H-Pyrazole-4-Carboxylic Acid, 3-Methyl-, Ethyl Ester
NSC 19454
3-Methyl-1H-pyrazole-4-carboxylic acid ethyl ester
Ethyl 3-methyl-1H-pyrazole-4-carboxylate
Ethyl 3-methylpyrazole-4-carboxylate
Pyrazole-4-carboxylic acid, 3(or 5)-methyl-, ethyl ester
1H-Pyrazole-4-carboxylic acid, 3-methyl-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c[nH]nc1C
InChI:
InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/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 |
|---|
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=CNN=C1C | Legacy Database | |
| cas-inchi | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/h4H,3H2,1-2H3,(H,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=HHYVTIKYZUMDIL-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 80 °C @ Solvent: Ethyl acetate, Ligroine | Legacy Database | |
| cas-name | 1H-Pyrazole-4-carboxylic acid, 3-methyl-, ethyl ester | Legacy Database | |
| Molar | Molar Refractivity | 39.2812 | RDKit |
