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Ethyl 5-Amino-1-[(2-Fluorophenyl)Methyl]-1H-Pyrazole-3-Carboxylate
CAS: 256504-39-9 | C13H14FN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
256504-39-9
Molecular Formula:
C13H14FN3O2
Molecular Mass:
263.27 g/mol
Names and Synonyms:
Ethyl 5-Amino-1-[(2-Fluorophenyl)Methyl]-1H-Pyrazole-3-Carboxylate
1H-Pyrazole-3-carboxylic acid, 5-amino-1-[(2-fluorophenyl)methyl]-, ethyl ester
Ethyl 5-amino-1-[(2-fluorophenyl)methyl]-1H-pyrazole-3-carboxylate
Ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1
InChI:
InChI=1S/C13H14FN3O2/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14/h3-7H,2,8,15H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
2
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 | 263.27 g/mol | CAS Common Chemistry |
| 263.272 g/mol | RDKit | |
| 263.107004908 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NN(C(N)=C1)CC=2C=CC=CC2F | CAS Common Chemistry |
| InChI | InChI=1S/C13H14FN3O2/c1-2-19-13(18)11-7-12(15)17(16-11)8-9-5-3-4-6-10(9)14/h3-7H,2,8,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVWGQBBJLJWPKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 5-amino-1-[(2-fluorophenyl)methyl]-1H-pyrazole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.14 Ų | RDKit |
| LogP | 1.8294000000000001 | RDKit |
| Molar Refractivity | 68.09790000000001 | RDKit |
