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Molecule
5-Chloro-1,3-Dimethyl-1H-Pyrazole
CAS: 54454-10-3 · C5H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54454-10-3
- Molecular Formula
- C5H7ClN2
- Molecular Mass
- 130.58 g/mol
Identifiers
CAS Registry Number
54454-10-3
SMILES
Cc1cc(Cl)n(C)n1
InChI Key
DDUSLFAWARYAPR-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3
Names and Synonyms
- 5-Chloro-1,3-Dimethyl-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 5-chloro-1,3-dimethyl- Synonym
- 5-Chloro-1,3-dimethyl-1H-pyrazole Synonym
- 5-Chloro-1,3-dimethylpyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.58 g/mol | CAS Common Chemistry |
| 130.578 g/mol | RDKit | |
| 131.583 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1400 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 157.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC(=NN1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDUSLFAWARYAPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-1,3-dimethyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.38192 | RDKit |
| 1.3819 | RDKit | |
| 1.27 | chempirical lib | |
| Molar Refractivity | 32.95499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 130.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.58 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
