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1-P-Tolyl-3-Methyl-5-Pyrazolone
CAS: 86-92-0 | C11H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-92-0
Molecular Formula:
C11H12N2O
Molecular Mass:
188.23 g/mol
Names and Synonyms:
1-P-Tolyl-3-Methyl-5-Pyrazolone
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-methylphenyl)-
2-Pyrazolin-5-one, 3-methyl-1-p-tolyl-
2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one
1-(p-Tolyl)-3-methylpyrazolone-5
3-Methyl-1-(p-tolyl)-2-pyrazolin-5-one
3-Methyl-1-p-tolyl-5-pyrazolone
3-Methyl-1-(4-methylphenyl)-5-pyrazolone
3-Methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
1-p-Tolyl-3-methyl-5-pyrazolone
3-Methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one
Identifiers:
SMILES:
CC1=NN(c2ccc(C)cc2)C(=O)C1
InChI:
InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3
Key Properties
Melting Point
132-134 °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 |
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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 | 188.23 g/mol | CAS Common Chemistry |
| 188.22999999999996 g/mol | RDKit | |
| 188.094963004 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOQOLGUXWSBWHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C | CAS Common Chemistry |
| Name | 1-p-Tolyl-3-methyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| LogP | 2.10762 | RDKit |
| Molar Refractivity | 56.39100000000003 | RDKit |
