2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one

C20H20Cl2FN3O — CID 7418199

IUPAC2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc(F)c(Cl)c2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H20Cl2FN3O/c21-15-6-14(1-2-16(15)23)25-17-10-24-26(19(27)18(17)22)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,10-13,25H,3-5,7-9H2
InChIKeyVJLVWFPPMSQIOR-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.36
Rot. Bonds3

About 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one (PubChem CID 7418199) has the molecular formula C20H20Cl2FN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one
PubChem CID7418199
Molecular FormulaC20H20Cl2FN3O
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Name2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc(F)c(Cl)c2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H20Cl2FN3O/c21-15-6-14(1-2-16(15)23)25-17-10-24-26(19(27)18(17)22)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,10-13,25H,3-5,7-9H2
InChIKeyVJLVWFPPMSQIOR-UHFFFAOYSA-N
XLogP5.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one (CID 7418199) is 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one is O=c1c(Cl)c(Nc2ccc(F)c(Cl)c2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one?
The InChIKey is VJLVWFPPMSQIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN3O/c21-15-6-14(1-2-16(15)23)25-17-10-24-26(19(27)18(17)22)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,10-13,25H,3-5,7-9H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one has a molecular weight of 408.30 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one is sourced from PubChem (CID 7418199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).