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3,5-Dimethyl-1-Phenyl-1H-Pyrazole-4-Carboxaldehyde
CAS: 22042-79-1 | C12H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22042-79-1
Molecular Formula:
C12H12N2O
Molecular Mass:
200.24 g/mol
Names and Synonyms:
3,5-Dimethyl-1-Phenyl-1H-Pyrazole-4-Carboxaldehyde
1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxaldehyde
3,5-Dimethyl-1-phenylpyrazole-4-carboxaldehyde
3,5-Dimethyl-1-phenyl-4-formylpyrazole
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde
3,5-Dimethyl-1-phenylpyrazole-4-carbaldehyde
Identifiers:
SMILES:
Cc1nn(-c2ccccc2)c(C)c1C=O
InChI:
InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
Key Properties
Melting Point
128 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 | 200.24 g/mol | CAS Common Chemistry |
| 200.24099999999996 g/mol | RDKit | |
| 200.094963004 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(=NN(C=2C=CC=CC2)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VOMRTQQGXWPTJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 2.30164 | RDKit |
| Molar Refractivity | 58.42550000000003 | RDKit |
