1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one

C23H18BrFN4O2 — CID 70871371

IUPAC1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
SMILESCCOc1cnc(-c2cccc(Cc3nn(-c4ccc(Br)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C23H18BrFN4O2/c1-2-31-18-13-26-23(27-14-18)16-5-3-4-15(10-16)11-21-22(30)8-9-29(28-21)17-6-7-19(24)20(25)12-17/h3-10,12-14H,2,11H2,1H3
InChIKeyWGFLPHJUIVMJIK-UHFFFAOYSA-N
MW481.33 g/mol
LogP4.58
Rot. Bonds6

About 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one

1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one (PubChem CID 70871371) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
PubChem CID70871371
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
SMILESCCOc1cnc(-c2cccc(Cc3nn(-c4ccc(Br)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C23H18BrFN4O2/c1-2-31-18-13-26-23(27-14-18)16-5-3-4-15(10-16)11-21-22(30)8-9-29(28-21)17-6-7-19(24)20(25)12-17/h3-10,12-14H,2,11H2,1H3
InChIKeyWGFLPHJUIVMJIK-UHFFFAOYSA-N
XLogP4.58
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one (CID 70871371) is 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one is CCOc1cnc(-c2cccc(Cc3nn(-c4ccc(Br)c(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one?
The InChIKey is WGFLPHJUIVMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c1-2-31-18-13-26-23(27-14-18)16-5-3-4-15(10-16)11-21-22(30)8-9-29(28-21)17-6-7-19(24)20(25)12-17/h3-10,12-14H,2,11H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one?
1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one has a molecular weight of 481.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one is sourced from PubChem (CID 70871371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).