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Molecule
5-(4-Chlorophenyl)-1-(2,4-Dichlorophenyl)-4-Methyl-1H-Pyrazole-3-Carboxylic Acid
CAS: 162758-35-2 · C17H11Cl3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162758-35-2
- Molecular Formula
- C17H11Cl3N2O2
- Molecular Mass
- 381.65 g/mol
Identifiers
CAS Registry Number
162758-35-2
SMILES
Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChI Key
CYAYCOCJAVHQSD-UHFFFAOYSA-N
InChI
InChI=1S/C17H11Cl3N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,23,24)
Names and Synonyms
- 5-(4-Chlorophenyl)-1-(2,4-Dichlorophenyl)-4-Methyl-1H-Pyrazole-3-Carboxylic Acid Synonym
- 1H-Pyrazole-3-carboxylic acid, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl- Synonym
- 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid Synonym
- 1-(2,4-Dichlorophenyl)-5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid Synonym
- 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.65 g/mol | CAS Common Chemistry |
| 381.6460000000001 g/mol | RDKit | |
| 381.646 g/mol | RDKit | |
| 382.645 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NN(C2=CC=C(Cl)C=C2Cl)C(C=3C=CC(Cl)=CC3)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C17H11Cl3N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=CYAYCOCJAVHQSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 5.506120000000003 | RDKit |
| 5.5061 | RDKit | |
| Molar Refractivity | 95.72630000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| Exact Mass | 379.988610632 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.
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MW = 381.65 g/mol. Edit any field — others recompute live.
