4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one

C18H13Cl3FN3O — CID 55824193

IUPAC4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C18H13Cl3FN3O/c19-14-9-13(25-18(26)17(21)15(20)10-24-25)5-6-16(14)23-8-7-11-1-3-12(22)4-2-11/h1-6,9-10,23H,7-8H2
InChIKeyCYNVJUHOCAMCBO-UHFFFAOYSA-N
MW412.68 g/mol
LogP4.99
Rot. Bonds5

About 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one (PubChem CID 55824193) has the molecular formula C18H13Cl3FN3O and a molecular weight of 412.68 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one
PubChem CID55824193
Molecular FormulaC18H13Cl3FN3O
Molecular Weight412.68 g/mol
Exact Mass411.01
IUPAC Name4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C18H13Cl3FN3O/c19-14-9-13(25-18(26)17(21)15(20)10-24-25)5-6-16(14)23-8-7-11-1-3-12(22)4-2-11/h1-6,9-10,23H,7-8H2
InChIKeyCYNVJUHOCAMCBO-UHFFFAOYSA-N
XLogP4.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one (CID 55824193) is 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(NCCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one?
The InChIKey is CYNVJUHOCAMCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3FN3O/c19-14-9-13(25-18(26)17(21)15(20)10-24-25)5-6-16(14)23-8-7-11-1-3-12(22)4-2-11/h1-6,9-10,23H,7-8H2.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one has a molecular weight of 412.68 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one is sourced from PubChem (CID 55824193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).