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Molecule
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
Identifiers
CAS Registry Number
22042-79-1
SMILES
Cc1nn(-c2ccccc2)c(C)c1C=O
InChI Key
VOMRTQQGXWPTJK-UHFFFAOYSA-N
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
Names and Synonyms
- 3,5-Dimethyl-1-Phenyl-1H-Pyrazole-4-Carboxaldehyde Systematic Name
- 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- Synonym
- Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- Synonym
- 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxaldehyde Synonym
- 3,5-Dimethyl-1-phenylpyrazole-4-carboxaldehyde Synonym
- 3,5-Dimethyl-1-phenyl-4-formylpyrazole Synonym
- 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde Synonym
- 3,5-Dimethyl-1-phenylpyrazole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.24099999999996 g/mol | RDKit | |
| 200.241 g/mol | RDKit | |
| 201.249 g/mol | chempirical lib | |
| 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 |
| 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 | 2.30164 | RDKit |
| 2.3016 | RDKit | |
| Molar Refractivity | 58.42550000000003 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
