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Molecule
4-Iodo-1-(Phenylmethyl)-1H-Pyrazole
CAS: 50877-42-4 · C10H9IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50877-42-4
- Molecular Formula
- C10H9IN2
- Molecular Mass
- 284.10 g/mol
Identifiers
CAS Registry Number
50877-42-4
SMILES
Ic1cnn(Cc2ccccc2)c1
InChI Key
PVEYRBGIYMWFPB-UHFFFAOYSA-N
InChI
InChI=1S/C10H9IN2/c11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
Names and Synonyms
- 4-Iodo-1-(Phenylmethyl)-1H-Pyrazole Synonym
- 1H-Pyrazole, 4-iodo-1-(phenylmethyl)- Synonym
- 4-Iodo-1-(phenylmethyl)-1H-pyrazole Synonym
- 1-Benzyl-4-iodopyrazole Synonym
- 1-Benzyl-4-iodo-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.10 g/mol | CAS Common Chemistry |
| 284.1 g/mol | RDKit | |
| 285.108 g/mol | chempirical lib | |
| Canonical SMILES | IC=1C=NN(C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9IN2/c11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PVEYRBGIYMWFPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Iodo-1-(phenylmethyl)-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.5360000000000005 | RDKit |
| 2.536 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 60.48800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 283.981046288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 284.10 g/mol. Edit any field — others recompute live.
