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Molecule
4-Chloro-1-Methyl-1H-Pyrazole-3-Carboxaldehyde
CAS: 175204-81-6 · C5H5ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175204-81-6
- Molecular Formula
- C5H5ClN2O
- Molecular Mass
- 144.56 g/mol
Identifiers
CAS Registry Number
175204-81-6
SMILES
Cn1cc(Cl)c(C=O)n1
InChI Key
MLGDASSMRFJUMZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
Names and Synonyms
- 4-Chloro-1-Methyl-1H-Pyrazole-3-Carboxaldehyde Synonym
- 1H-Pyrazole-3-carboxaldehyde, 4-chloro-1-methyl- Synonym
- 4-Chloro-1-methyl-1H-pyrazole-3-carboxaldehyde Synonym
- 4-Chloro-1-methylpyrazole-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.56 g/mol | CAS Common Chemistry |
| 144.561 g/mol | RDKit | |
| 145.566 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=NN(C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLGDASSMRFJUMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1-methyl-1H-pyrazole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 0.8859999999999999 | RDKit |
| 0.886 | RDKit | |
| Molar Refractivity | 33.60549999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 144.00904046 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 144.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2O.
