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Propyphenazone
CAS: 479-92-5 | C14H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
479-92-5
Molecular Formula:
C14H18N2O
Molecular Mass:
230.31 g/mol
Names and Synonyms:
Propyphenazone
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-
Antipyrine, 4-isopropyl-
1,2-Dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-3H-pyrazol-3-one
Isopropylantipyrine
4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
Isopropylphenazone
Larodon
1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one
1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one
Propyphenazone
4-Isopropylantipyrine
1,2-Dihydro-1,5-dimethyl-2-phenyl-4-isopropyl-3H-pyrazol-3-one
Isopropylantipyrin
Isopropyrine
Propyfenazone
Arantil P
Isopropchin
4-Isopropylphenazone
Budirol
Eufibron
Cibalgina
Causyth
1,5-Dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
Identifiers:
SMILES:
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
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
Key Properties
Melting Point
103 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 230.31 g/mol | CAS Common Chemistry |
| 230.31100000000004 g/mol | RDKit | |
| 230.141913196 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 |
| 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 |
| Molar Refractivity | 69.83600000000003 | RDKit |
