5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane

C48H63Br2F2IN8O2Sn — CID 164976893

IUPAC5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CCn1ncc(Cc2cncn2-c2ccc(F)cc2C(C)=O)c1Br.CCn1ncc(Cc2cncn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C17H16BrFN4O.C15H13BrFIN4.C4H7O.3C4H9.Sn/c1-3-23-17(18)12(8-21-23)6-14-9-20-10-22(14)16-5-4-13(19)7-15(16)11(2)24;1-2-22-15(16)10(7-20-22)5-12-8-19-9-21(12)14-4-3-11(17)6-13(14)18;1-3-5-4-2;3*1-3-4-2;/h4-5,7-10H,3,6H2,1-2H3;3-4,6-9H,2,5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyDXNTZIPZQXYETQ-UHFFFAOYSA-N
MW1227.50 g/mol
LogP13.89
Rot. Bonds21

About 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane

5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane (PubChem CID 164976893) has the molecular formula C48H63Br2F2IN8O2Sn and a molecular weight of 1227.50 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
PubChem CID164976893
Molecular FormulaC48H63Br2F2IN8O2Sn
Molecular Weight1227.50 g/mol
Exact Mass1226.15
IUPAC Name5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CCn1ncc(Cc2cncn2-c2ccc(F)cc2C(C)=O)c1Br.CCn1ncc(Cc2cncn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C17H16BrFN4O.C15H13BrFIN4.C4H7O.3C4H9.Sn/c1-3-23-17(18)12(8-21-23)6-14-9-20-10-22(14)16-5-4-13(19)7-15(16)11(2)24;1-2-22-15(16)10(7-20-22)5-12-8-19-9-21(12)14-4-3-11(17)6-13(14)18;1-3-5-4-2;3*1-3-4-2;/h4-5,7-10H,3,6H2,1-2H3;3-4,6-9H,2,5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyDXNTZIPZQXYETQ-UHFFFAOYSA-N
XLogP13.89
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.50
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
CID 164718794
1-[2-[2-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
CID 166559898
1-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-2-(4-fluoro-2-iodophenyl)-4-methylimidazole;1-[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
CID 164947019
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
CID 164971474
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
CID 165020930
5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
CID 165079187
1-[[2-(2-Acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;tributyl(1-ethoxyethenyl)stannane
CID 165084311

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane (CID 164976893) is 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CCn1ncc(Cc2cncn2-c2ccc(F)cc2C(C)=O)c1Br.CCn1ncc(Cc2cncn2-c2ccc(F)cc2I)c1Br.
What is the InChIKey of 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is DXNTZIPZQXYETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O.C15H13BrFIN4.C4H7O.3C4H9.Sn/c1-3-23-17(18)12(8-21-23)6-14-9-20-10-22(14)16-5-4-13(19)7-15(16)11(2)24;1-2-22-15(16)10(7-20-22)5-12-8-19-9-21(12)14-4-3-11(17)6-13(14)18;1-3-5-4-2;3*1-3-4-2;/h4-5,7-10H,3,6H2,1-2H3;3-4,6-9H,2,5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane?
5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 1227.50 g/mol, XLogP of 13.89, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 164976893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).