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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
Names and Synonyms:
3-Methyl-1-Phenylpyrazolone
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-
3-Pyrazolin-5-one, 3-methyl-1-phenyl-
1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
3-Methyl-1-phenylpyrazolone
N-Desmethylantipyrine
N-Demethylantipyrine
1-Phenyl-3-methyl-Δ3-pyrazol-5-one
1-Phenyl-3-methyl-5-pyrazolone
5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one
2,3-Dihydro-5-methyl-2-phenyl-1H-pyrazol-3-one
Identifiers:
SMILES:
Cc1cc(=O)n(-c2ccccc2)[nH]1
InChI:
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
Key Properties
Melting Point
128 °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 | 174.20 g/mol | CAS Common Chemistry |
| 174.20300000000003 g/mol | RDKit | |
| 174.07931294 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.79 Ų | RDKit |
| LogP | 1.4740199999999999 | RDKit |
| Molar Refractivity | 51.12670000000002 | RDKit |
