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Molecule
5-Chloro-3-Methyl-1-Phenyl-1H-Pyrazole-4-Carboxaldehyde
CAS: 947-95-5 · C11H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 947-95-5
- Molecular Formula
- C11H9ClN2O
- Molecular Mass
- 220.66 g/mol
Identifiers
CAS Registry Number
947-95-5
SMILES
Cc1nn(-c2ccccc2)c(Cl)c1C=O
InChI Key
DKZPJLZXLKAMDO-UHFFFAOYSA-N
InChI
InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
Names and Synonyms
- 5-Chloro-3-Methyl-1-Phenyl-1H-Pyrazole-4-Carboxaldehyde Systematic Name
- 1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl- Synonym
- Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl- Synonym
- 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde Synonym
- 5-Chloro-4-formyl-3-methyl-1-phenylpyrazole Synonym
- 1-Phenyl-3-methyl-4-formyl-5-chloropyrazole Synonym
- 5-Chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde Synonym
- 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.66 g/mol | CAS Common Chemistry |
| 220.65899999999996 g/mol | RDKit | |
| 220.659 g/mol | RDKit | |
| 221.664 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=C(Cl)N(N=C1C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKZPJLZXLKAMDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | 5-Chloro-3-methyl-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 | 2.6466200000000013 | RDKit |
| 2.6466 | RDKit | |
| Molar Refractivity | 58.698500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 220.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 220.66 g/mol. Edit any field — others recompute live.
