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4-Iodo-3,5-Dimethyl-1H-Pyrazole
CAS: 2033-45-6 | C5H7IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2033-45-6
Molecular Formula:
C5H7IN2
Molecular Mass:
222.03 g/mol
Names and Synonyms:
4-Iodo-3,5-Dimethyl-1H-Pyrazole
4-Iodo-3,5-dimethyl-1H-pyrazole
4-Iodo-3,5-dimethylpyrazole
NSC 100887
3,5-Dimethyl-4-iodopyrazole
3,5-Dimethyl-4-iodo-1H-pyrazole
1H-Pyrazole, 4-iodo-3,5-dimethyl-
Pyrazole, 4-iodo-3,5-dimethyl-
Identifiers:
SMILES:
Cc1n[nH]c(C)c1I
InChI:
InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
Key Properties
Melting Point
137 °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 | 222.03 g/mol | CAS Common Chemistry |
| 222.029 g/mol | RDKit | |
| 221.965396224 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 40.778700000000015 | RDKit |
