4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one

C17H10Cl3F2N3O — CID 55828223

IUPAC4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCc2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C17H10Cl3F2N3O/c18-13-6-12(25-17(26)16(20)14(19)8-24-25)1-2-15(13)23-7-9-3-10(21)5-11(22)4-9/h1-6,8,23H,7H2
InChIKeyBXYSLLSWEXQXON-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.08
Rot. Bonds4

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

4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one (PubChem CID 55828223) has the molecular formula C17H10Cl3F2N3O and a molecular weight of 416.64 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one
PubChem CID55828223
Molecular FormulaC17H10Cl3F2N3O
Molecular Weight416.64 g/mol
Exact Mass414.99
IUPAC Name4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCc2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C17H10Cl3F2N3O/c18-13-6-12(25-17(26)16(20)14(19)8-24-25)1-2-15(13)23-7-9-3-10(21)5-11(22)4-9/h1-6,8,23H,7H2
InChIKeyBXYSLLSWEXQXON-UHFFFAOYSA-N
XLogP5.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.08
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-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one (CID 55828223) is 4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(NCc2cc(F)cc(F)c2)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one?
The InChIKey is BXYSLLSWEXQXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F2N3O/c18-13-6-12(25-17(26)16(20)14(19)8-24-25)1-2-15(13)23-7-9-3-10(21)5-11(22)4-9/h1-6,8,23H,7H2.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one has a molecular weight of 416.64 g/mol, XLogP of 5.08, 4 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-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one is sourced from PubChem (CID 55828223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).