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Molecule
1-Phenyl-3-Carboxy-5-Pyrazolone
CAS: 119-18-6 · C10H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-18-6
- Molecular Formula
- C10H8N2O3
- Molecular Mass
- 204.18 g/mol
Identifiers
CAS Registry Number
119-18-6
SMILES
O=C(O)C1=NN(c2ccccc2)C(=O)C1
InChI Key
IMZSHPUSPMOODC-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
Names and Synonyms
- 1-Phenyl-3-Carboxy-5-Pyrazolone Systematic Name
- 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl- Synonym
- 2-Pyrazoline-3-carboxylic acid, 5-oxo-1-phenyl- Synonym
- 4,5-Dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxylic acid Synonym
- 1-Phenyl-5-pyrazolone-3-carboxylic acid Synonym
- 1-Phenyl-3-carboxy-5-pyrazolone Synonym
- 3-Carboxy-1-phenyl-5-pyrazolone Synonym
- 3-Carboxy-1-phenyl-2-pyrazolin-5-one Synonym
- 5-Oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.18 g/mol | CAS Common Chemistry |
| 204.185 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NN(C(=O)C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=IMZSHPUSPMOODC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | 1-Phenyl-3-carboxy-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.97 Ų | RDKit |
| 69.74 Ų | chempirical lib | |
| LogP | 0.8639000000000001 | RDKit |
| 0.8639 | RDKit | |
| Molar Refractivity | 53.615800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 204.053492116 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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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 = 204.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O3.
