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Molecule
Ethyl 5-Amino-1-[(2-Fluorophenyl)Methyl]-1H-Pyrazole-3-Carboxylate
CAS: 256504-39-9 · C13H14FN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 256504-39-9
- Molecular Formula
- C13H14FN3O2
- Molecular Mass
- 263.27 g/mol
Identifiers
CAS Registry Number
256504-39-9
SMILES
CCOC(=O)c1cc(N)n(Cc2ccccc2F)n1
InChI Key
DVWGQBBJLJWPKJ-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 5-Amino-1-[(2-Fluorophenyl)Methyl]-1H-Pyrazole-3-Carboxylate Synonym
- 1H-Pyrazole-3-carboxylic acid, 5-amino-1-[(2-fluorophenyl)methyl]-, ethyl ester Synonym
- Ethyl 5-amino-1-[(2-fluorophenyl)methyl]-1H-pyrazole-3-carboxylate Synonym
- Ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.27 g/mol | CAS Common Chemistry |
| 263.272 g/mol | RDKit | |
| 264.28 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.14 Ų | RDKit |
| 76.35 Ų | chempirical lib | |
| LogP | 1.8294000000000001 | RDKit |
| 1.8294 | RDKit | |
| Molar Refractivity | 68.09790000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 263.107004908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 263.27 g/mol. Edit any field — others recompute live.
