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

C18H12Cl3F2N3O — CID 133474693

IUPAC4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCc2ccc(C(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H12Cl3F2N3O/c19-13-7-12(26-18(27)16(21)14(20)9-25-26)5-6-15(13)24-8-10-1-3-11(4-2-10)17(22)23/h1-7,9,17,24H,8H2
InChIKeyXGRYIBQQTWTBJV-UHFFFAOYSA-N
MW430.67 g/mol
LogP5.74
Rot. Bonds5

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

4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one (PubChem CID 133474693) has the molecular formula C18H12Cl3F2N3O and a molecular weight of 430.67 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one
PubChem CID133474693
Molecular FormulaC18H12Cl3F2N3O
Molecular Weight430.67 g/mol
Exact Mass429.00
IUPAC Name4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCc2ccc(C(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H12Cl3F2N3O/c19-13-7-12(26-18(27)16(21)14(20)9-25-26)5-6-15(13)24-8-10-1-3-11(4-2-10)17(22)23/h1-7,9,17,24H,8H2
InChIKeyXGRYIBQQTWTBJV-UHFFFAOYSA-N
XLogP5.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.74
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-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one (CID 133474693) is 4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(NCc2ccc(C(F)F)cc2)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one?
The InChIKey is XGRYIBQQTWTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F2N3O/c19-13-7-12(26-18(27)16(21)14(20)9-25-26)5-6-15(13)24-8-10-1-3-11(4-2-10)17(22)23/h1-7,9,17,24H,8H2.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one has a molecular weight of 430.67 g/mol, XLogP of 5.74, 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-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one is sourced from PubChem (CID 133474693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).