5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole

C15H13BrFIN4 — CID 164718641

IUPAC5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole
SMILESCCn1ncc(Cc2cncn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C15H13BrFIN4/c1-2-22-15(16)10(7-20-22)5-12-8-19-9-21(12)14-4-3-11(17)6-13(14)18/h3-4,6-9H,2,5H2,1H3
InChIKeyOXMSPDGKAZXUHW-UHFFFAOYSA-N
MW475.10 g/mol
LogP4.19
Rot. Bonds4

About 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole

5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole (PubChem CID 164718641) has the molecular formula C15H13BrFIN4 and a molecular weight of 475.10 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole.

Molecular Properties

Compound Name5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole
PubChem CID164718641
Molecular FormulaC15H13BrFIN4
Molecular Weight475.10 g/mol
Exact Mass473.94
IUPAC Name5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole
SMILESCCn1ncc(Cc2cncn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C15H13BrFIN4/c1-2-22-15(16)10(7-20-22)5-12-8-19-9-21(12)14-4-3-11(17)6-13(14)18/h3-4,6-9H,2,5H2,1H3
InChIKeyOXMSPDGKAZXUHW-UHFFFAOYSA-N
XLogP4.19
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.10
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole?
The IUPAC name of 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole (CID 164718641) is 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole.
What is the SMILES notation for 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole?
The canonical SMILES for 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole is 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?
The InChIKey is OXMSPDGKAZXUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFIN4/c1-2-22-15(16)10(7-20-22)5-12-8-19-9-21(12)14-4-3-11(17)6-13(14)18/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole?
5-bromo-1-ethyl-4-[[3-(4-fluoro-2-iodophenyl)imidazol-4-yl]methyl]pyrazole has a molecular weight of 475.10 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 164718641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).