Back to Search
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
Names and Synonyms:
5-Chloro-3-Methyl-1-Phenyl-1H-Pyrazole-4-Carboxaldehyde
1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl-
Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl-
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde
5-Chloro-4-formyl-3-methyl-1-phenylpyrazole
1-Phenyl-3-methyl-4-formyl-5-chloropyrazole
5-Chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
Identifiers:
SMILES:
Cc1nn(-c2ccccc2)c(Cl)c1C=O
InChI:
InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
Key Properties
Melting Point
146-147 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 220.66 g/mol | CAS Common Chemistry |
| 220.65899999999996 g/mol | RDKit | |
| 220.040340588 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 58.698500000000024 | RDKit |
