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Molecule
4-Iodo-3,5-Dimethyl-1H-Pyrazole
CAS: 2033-45-6 · C5H7IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2033-45-6
- Molecular Formula
- C5H7IN2
- Molecular Mass
- 222.03 g/mol
Identifiers
CAS Registry Number
2033-45-6
SMILES
Cc1n[nH]c(C)c1I
InChI Key
MZZXIXHKDJNBJQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
Names and Synonyms
- 4-Iodo-3,5-Dimethyl-1H-Pyrazole Synonym
- 4-Iodo-3,5-dimethyl-1H-pyrazole Synonym
- 4-Iodo-3,5-dimethylpyrazole Synonym
- NSC 100887 Synonym
- 3,5-Dimethyl-4-iodopyrazole Synonym
- 3,5-Dimethyl-4-iodo-1H-pyrazole Synonym
- 1H-Pyrazole, 4-iodo-3,5-dimethyl- Synonym
- Pyrazole, 4-iodo-3,5-dimethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.03 g/mol | CAS Common Chemistry |
| 222.029 g/mol | RDKit | |
| 223.037 g/mol | chempirical lib | |
| Canonical SMILES | IC=1C(=NNC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=MZZXIXHKDJNBJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | 4-Iodo-3,5-dimethyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.63114 | RDKit |
| 1.6311 | RDKit | |
| 1.68 | chempirical lib | |
| Molar Refractivity | 40.778700000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 221.965396224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 222.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7IN2.
