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Molecule
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
Identifiers
CAS Registry Number
86-92-0
SMILES
CC1=NN(c2ccc(C)cc2)C(=O)C1
InChI Key
IOQOLGUXWSBWHR-UHFFFAOYSA-N
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
Names and Synonyms
- 1-P-Tolyl-3-Methyl-5-Pyrazolone Systematic Name
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-methylphenyl)- Synonym
- 2-Pyrazolin-5-one, 3-methyl-1-p-tolyl- Synonym
- 2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one Synonym
- 1-(p-Tolyl)-3-methylpyrazolone-5 Synonym
- 3-Methyl-1-(p-tolyl)-2-pyrazolin-5-one Synonym
- 3-Methyl-1-p-tolyl-5-pyrazolone Synonym
- 3-Methyl-1-(4-methylphenyl)-5-pyrazolone Synonym
- 3-Methyl-1-(4-methylphenyl)-2-pyrazolin-5-one Synonym
- 1-p-Tolyl-3-methyl-5-pyrazolone Synonym
- 3-Methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.22999999999996 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 |
| 32.44 Ų | chempirical lib | |
| LogP | 2.10762 | RDKit |
| 2.1076 | RDKit | |
| Molar Refractivity | 56.39100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 188.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O.
