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Molecule
3-Methyl-1-Phenylpyrazolone
CAS: 19735-89-8 · C10H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19735-89-8
- Molecular Formula
- C10H10N2O
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
19735-89-8
SMILES
Cc1cc(=O)n(-c2ccccc2)[nH]1
InChI Key
KZQYIMCESJLPQH-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
Names and Synonyms
- 3-Methyl-1-Phenylpyrazolone Systematic Name
- 3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl- Synonym
- 3-Pyrazolin-5-one, 3-methyl-1-phenyl- Synonym
- 1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one Synonym
- 3-Methyl-1-phenylpyrazolone Synonym
- N-Desmethylantipyrine Synonym
- N-Demethylantipyrine Synonym
- 1-Phenyl-3-methyl-Δ3-pyrazol-5-one Synonym
- 1-Phenyl-3-methyl-5-pyrazolone Synonym
- 5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one Synonym
- 2,3-Dihydro-5-methyl-2-phenyl-1H-pyrazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.20300000000003 g/mol | RDKit | |
| 174.203 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NN1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZQYIMCESJLPQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 3-Methyl-1-phenylpyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.79 Ų | RDKit |
| 41.1 Ų | chempirical lib | |
| LogP | 1.4740199999999999 | RDKit |
| 1.474 | RDKit | |
| Molar Refractivity | 51.12670000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 174.07931294 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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20
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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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O.
