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Molecule
1H-Pyrazole-4-Carboxylic Acid, 5-Amino-1-Phenyl-, Ethyl Ester
CAS: 16078-71-0 · C12H13N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16078-71-0
- Molecular Formula
- C12H13N3O2
- Molecular Mass
- 231.25 g/mol
Identifiers
CAS Registry Number
16078-71-0
SMILES
CCOC(=O)c1cnn(-c2ccccc2)c1N
InChI Key
AYJIUOZKKTUKKD-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Pyrazole-4-Carboxylic Acid, 5-Amino-1-Phenyl-, Ethyl Ester Synonym
- 1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester Synonym
- Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester Synonym
- Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate Synonym
- 5-Amino-4-ethoxycarbonyl-1-phenylpyrazole Synonym
- Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate Synonym
- NSC 221275 Synonym
- NSC 75788 Synonym
- 5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.25 g/mol | CAS Common Chemistry |
| 231.25500000000002 g/mol | RDKit | |
| 231.255 g/mol | RDKit | |
| 232.263 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.14 Ų | RDKit |
| 76.68 Ų | chempirical lib | |
| LogP | 1.6312 | RDKit |
| Molar Refractivity | 63.93290000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 231.100776656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 231.25 g/mol. Edit any field — others recompute live.
