About 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine
5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine (PubChem CID 165029514) has the molecular formula C20H19Br2Cl2IN8O2
and a molecular weight of 761.04 g/mol. Its IUPAC name is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine.
Molecular Properties
| Compound Name | 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine |
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| PubChem CID | 165029514 |
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| Molecular Formula | C20H19Br2Cl2IN8O2 |
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| Molecular Weight | 761.04 g/mol |
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| Exact Mass | 757.84 |
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| IUPAC Name | 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine |
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| SMILES | CCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(C=O)c1Br.Clc1ncncc1I |
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| InChI | InChI=1S/C10H10BrClN4O.C6H7BrN2O.C4H2ClIN2/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-9-6(7)5(4-10)3-8-9;5-4-3(6)1-7-2-8-4/h3-5,8,17H,2H2,1H3;3-4H,2H2,1H3;1-2H |
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| InChIKey | MKQBAWLEDRXDNI-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 124.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 761.04 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
The IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine (CID 165029514) is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine.
What is the SMILES notation for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
The canonical SMILES for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine is CCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(C=O)c1Br.Clc1ncncc1I.
What is the InChIKey of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
The InChIKey is MKQBAWLEDRXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4O.C6H7BrN2O.C4H2ClIN2/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-9-6(7)5(4-10)3-8-9;5-4-3(6)1-7-2-8-4/h3-5,8,17H,2H2,1H3;3-4H,2H2,1H3;1-2H.
What are the key properties of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine has a molecular weight of 761.04 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine is sourced from PubChem (CID 165029514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).