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Molecule
1-Phenyl-3-Methyl-4-Benzoyl-5-Pyrazolone
CAS: 4551-69-3 · C17H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4551-69-3
- Molecular Formula
- C17H14N2O2
- Molecular Mass
- 278.31 g/mol
Identifiers
CAS Registry Number
4551-69-3
SMILES
CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
InChI Key
JDOLPAMOKSAEMD-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
Names and Synonyms
- 1-Phenyl-3-Methyl-4-Benzoyl-5-Pyrazolone Systematic Name
- 3H-Pyrazol-3-one, 4-benzoyl-2,4-dihydro-5-methyl-2-phenyl- Synonym
- 2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl- Synonym
- 4-Benzoyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one Synonym
- 4-Benzoyl-3-methyl-1-phenyl-5-pyrazolone Synonym
- 4-Benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one Synonym
- 1-Phenyl-3-methyl-4-benzoylpyrazolin-5-one Synonym
- 1-Phenyl-3-methyl-4-benzoyl-2-pyrazolin-5-one Synonym
- 3-Methyl-1-phenyl-4-benzoyl-2-pyrazolin-5-one Synonym
- 1-Phenyl-3-methyl-4-benzoylpyrazolone Synonym
- 1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone Synonym
- 1-Phenyl-3-methyl-4-benzoylpyrazolone-5 Synonym
- PMBP Synonym
- 1,4-Dihydro-1-phenyl-3-methyl-4-benzoyl-5H-pyrazol-5-one Synonym
- 4-Benzoyl-1-phenyl-3-methylpyrazol-5-one Synonym
- NSC 144647 Synonym
- 1-Phenyl-3-methyl-4-benzoyl-1H-pyrazol-5(4H)-one Synonym
- 4-Benzoyl-5-methyl-2-phenyl-2H-pyrazol-3(4H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.311 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2C(=O)N(N=C2C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDOLPAMOKSAEMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.74 Ų | RDKit |
| 49.51 Ų | chempirical lib | |
| LogP | 2.9082000000000017 | RDKit |
| 2.9082 | RDKit | |
| Molar Refractivity | 81.29950000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 278.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 278.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14N2O2.
