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1H-Pyrazole-4-Carboxylic Acid, 5-Amino-1-Phenyl-, Ethyl Ester
CAS: 16078-71-0 | C12H13N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16078-71-0
Molecular Formula:
C12H13N3O2
Molecular Mass:
231.25 g/mol
Names and Synonyms:
1H-Pyrazole-4-Carboxylic Acid, 5-Amino-1-Phenyl-, Ethyl Ester
1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester
Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester
Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate
5-Amino-4-ethoxycarbonyl-1-phenylpyrazole
Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
NSC 221275
NSC 75788
5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cnn(-c2ccccc2)c1N
InChI:
InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
Key Properties
Melting Point
103-105 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.25 g/mol | CAS Common Chemistry |
| 231.25500000000002 g/mol | RDKit | |
| 231.100776656 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=NN(C=2C=CC=CC2)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYJIUOZKKTUKKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C | CAS Common Chemistry |
| Name | 1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.14 Ų | RDKit |
| LogP | 1.6312 | RDKit |
| Molar Refractivity | 63.93290000000002 | RDKit |
