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Molecule
1-(5-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Ethanone
CAS: 6123-63-3 · C12H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6123-63-3
- Molecular Formula
- C12H12N2O
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
6123-63-3
SMILES
CC(=O)c1cnn(-c2ccccc2)c1C
InChI Key
FZEDJUVQMGBVRC-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3
Names and Synonyms
- 1-(5-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Ethanone Systematic Name
- Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- Synonym
- Ketone, methyl 5-methyl-1-phenylpyrazol-4-yl Synonym
- 1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone Synonym
- 1-Phenyl-4-acetyl-5-methylpyrazole Synonym
- 4-Acetyl-5-methyl-1-phenylpyrazole Synonym
- NSC 140728 Synonym
- 1-(5-Methyl-1-phenylpyrazol-4-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.241 g/mol | RDKit | |
| 201.249 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=NN(C=2C=CC=CC2)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZEDJUVQMGBVRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 2.3833200000000003 | RDKit |
| 2.3833 | RDKit | |
| Molar Refractivity | 58.30550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 200.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 200.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O.
