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Molecule
2-Chloro-4-[3-Iodo-1-(1-Methylethyl)-1H-Pyrazol-4-Yl]Pyrimidine
CAS: 1269440-58-5 · C10H10ClIN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1269440-58-5
- Molecular Formula
- C10H10ClIN4
- Molecular Mass
- 348.58 g/mol
Identifiers
CAS Registry Number
1269440-58-5
SMILES
CC(C)n1cc(-c2ccnc(Cl)n2)c(I)n1
InChI Key
NVQXUVPDZGMTOH-UHFFFAOYSA-N
InChI
InChI=1S/C10H10ClIN4/c1-6(2)16-5-7(9(12)15-16)8-3-4-13-10(11)14-8/h3-6H,1-2H3
Names and Synonyms
- 2-Chloro-4-[3-Iodo-1-(1-Methylethyl)-1H-Pyrazol-4-Yl]Pyrimidine Synonym
- Pyrimidine, 2-chloro-4-[3-iodo-1-(1-methylethyl)-1H-pyrazol-4-yl]- Synonym
- 2-Chloro-4-[3-iodo-1-(1-methylethyl)-1H-pyrazol-4-yl]pyrimidine Synonym
- 2-Chloro-4-[3-iodo-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidine Synonym
- 2-Chloro-4-(3-iodo-1-propan-2-ylpyrazol-4-yl)pyrimidine Synonym
- 2-Chloro-4-(3-iodo-1-isopropyl-1H-pyrazol-4-yl)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.58 g/mol | CAS Common Chemistry |
| 348.575 g/mol | RDKit | |
| 349.58 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=CC=C(N1)C2=CN(N=C2I)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10ClIN4/c1-6(2)16-5-7(9(12)15-16)8-3-4-13-10(11)14-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVQXUVPDZGMTOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-[3-iodo-1-(1-methylethyl)-1H-pyrazol-4-yl]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 3.179000000000002 | RDKit |
| 3.179 | RDKit | |
| Molar Refractivity | 71.36500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 347.96387200000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 348.58 g/mol. Edit any field — others recompute live.
