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Molecule
2-(3,4-Dimethylphenyl)-2,4-Dihydro-5-Methyl-3H-Pyrazol-3-One
CAS: 18048-64-1 · C12H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18048-64-1
- Molecular Formula
- C12H14N2O
- Molecular Mass
- 202.26 g/mol
Identifiers
CAS Registry Number
18048-64-1
SMILES
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1
InChI Key
GJBBAPXESBCGRU-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-6H,7H2,1-3H3
Names and Synonyms
- 2-(3,4-Dimethylphenyl)-2,4-Dihydro-5-Methyl-3H-Pyrazol-3-One Synonym
- 3H-Pyrazol-3-one, 2-(3,4-dimethylphenyl)-2,4-dihydro-5-methyl- Synonym
- 2-Pyrazolin-5-one, 3-methyl-1-(3,4-xylyl)- Synonym
- 2-(3,4-Dimethylphenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one Synonym
- 3-Methyl-1-(3,4-dimethylphenyl)-2-pyrazolin-5-one Synonym
- 2-(3,4-Dimethylphenyl)-5-methyl-4H-pyrazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.26 g/mol | CAS Common Chemistry |
| 202.25699999999995 g/mol | RDKit | |
| 202.257 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC=C(C(=C2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-6H,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJBBAPXESBCGRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-118 °C | CAS Common Chemistry |
| Name | 2-(3,4-Dimethylphenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.4160400000000006 | RDKit |
| 2.416 | RDKit | |
| Molar Refractivity | 61.12800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 202.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 202.26 g/mol. Edit any field — others recompute live.
