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4-Iodopyrazole
CAS: 3469-69-0 | C3H3IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3469-69-0
Molecular Formula:
C3H3IN2
Molecular Mass:
193.98 g/mol
Names and Synonyms:
4-Iodopyrazole
1H-Pyrazole, 4-iodo-
Pyrazole, 4-iodo-
4-Iodo-1H-pyrazole
4-Iodopyrazole
Identifiers:
SMILES:
Ic1cn[nH]c1
InChI:
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
Key Properties
Melting Point
108-110 °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 | 193.98 g/mol | CAS Common Chemistry |
| 193.97500000000002 g/mol | RDKit | |
| 193.934096096 g/mol | RDKit | |
| Canonical SMILES | IC=1C=NNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=LLNQWPTUJJYTTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | 4-Iodopyrazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.0143 | RDKit |
| Molar Refractivity | 31.3047 | RDKit |
