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Molecule
Propyphenazone
CAS: 479-92-5 · C14H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 479-92-5
- Molecular Formula
- C14H18N2O
- Molecular Mass
- 230.31 g/mol
Identifiers
CAS Registry Number
479-92-5
SMILES
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChI Key
PXWLVJLKJGVOKE-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
Names and Synonyms
- Propyphenazone Synonym
- 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl- Synonym
- Antipyrine, 4-isopropyl- Synonym
- 1,2-Dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-3H-pyrazol-3-one Synonym
- Isopropylantipyrine Synonym
- 4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one Synonym
- Isopropylphenazone Synonym
- Larodon Synonym
- 1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one Synonym
- 1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one Synonym
- Propyphenazone Synonym
- 4-Isopropylantipyrine Synonym
- 1,2-Dihydro-1,5-dimethyl-2-phenyl-4-isopropyl-3H-pyrazol-3-one Synonym
- Isopropylantipyrin Synonym
- Isopropyrine Synonym
- Propyfenazone Synonym
- Arantil P Synonym
- Isopropchin Synonym
- 4-Isopropylphenazone Synonym
- Budirol Synonym
- Eufibron Synonym
- Cibalgina Synonym
- Causyth Synonym
- 1,5-Dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.31 g/mol | CAS Common Chemistry |
| 230.31100000000004 g/mol | RDKit | |
| 230.311 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C(N(N1C=2C=CC=CC2)C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXWLVJLKJGVOKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | Propyphenazone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.93 Ų | RDKit |
| LogP | 2.607820000000001 | RDKit |
| 2.6078 | RDKit | |
| 2.48 | chempirical lib | |
| Molar Refractivity | 69.83600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 230.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 230.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O.
