About acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate
acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate (PubChem CID 44817531) has the molecular formula C18H22BBr3CuF4N7
and a molecular weight of 726.48 g/mol. Its IUPAC name is acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate.
Molecular Properties
| Compound Name | acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate |
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| PubChem CID | 44817531 |
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| Molecular Formula | C18H22BBr3CuF4N7 |
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| Molecular Weight | 726.48 g/mol |
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| Exact Mass | 722.88 |
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| IUPAC Name | acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate |
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| SMILES | CC#N.Cc1nn(C(n2nc(C)c(Br)c2C)n2nc(C)c(Br)c2C)c(C)c1Br.F[B-](F)(F)F.[Cu+] |
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| InChI | InChI=1S/C16H19Br3N6.C2H3N.BF4.Cu/c1-7-13(17)10(4)23(20-7)16(24-11(5)14(18)8(2)21-24)25-12(6)15(19)9(3)22-25;1-2-3;2-1(3,4)5;/h16H,1-6H3;1H3;;/q;;-1;+1 |
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| InChIKey | TYEQNZTTWAPWIO-UHFFFAOYSA-N |
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| XLogP | 6.79 |
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| TPSA | 77.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 726.48 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate?
The IUPAC name of acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate (CID 44817531) is acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate.
What is the SMILES notation for acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate?
The canonical SMILES for acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate is CC#N.Cc1nn(C(n2nc(C)c(Br)c2C)n2nc(C)c(Br)c2C)c(C)c1Br.F[B-](F)(F)F.[Cu+].
What is the InChIKey of acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate?
The InChIKey is TYEQNZTTWAPWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br3N6.C2H3N.BF4.Cu/c1-7-13(17)10(4)23(20-7)16(24-11(5)14(18)8(2)21-24)25-12(6)15(19)9(3)22-25;1-2-3;2-1(3,4)5;/h16H,1-6H3;1H3;;/q;;-1;+1.
What are the key properties of acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate?
acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate has a molecular weight of 726.48 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole;copper(1+);tetrafluoroborate is sourced from PubChem (CID 44817531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).