2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one

C21H22Cl2FN3O — CID 12005194

IUPAC2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(F)cc2Cl)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H22Cl2FN3O/c22-17-6-16(24)2-1-15(17)10-25-18-11-26-27(20(28)19(18)23)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,11-14,25H,3-5,7-10H2
InChIKeyUUHJVMAMHRVLAD-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.23
Rot. Bonds4

About 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one (PubChem CID 12005194) has the molecular formula C21H22Cl2FN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one
PubChem CID12005194
Molecular FormulaC21H22Cl2FN3O
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Name2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(F)cc2Cl)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H22Cl2FN3O/c22-17-6-16(24)2-1-15(17)10-25-18-11-26-27(20(28)19(18)23)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,11-14,25H,3-5,7-10H2
InChIKeyUUHJVMAMHRVLAD-UHFFFAOYSA-N
XLogP5.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.23
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-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one (CID 12005194) is 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCc2ccc(F)cc2Cl)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one?
The InChIKey is UUHJVMAMHRVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O/c22-17-6-16(24)2-1-15(17)10-25-18-11-26-27(20(28)19(18)23)21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,11-14,25H,3-5,7-10H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one has a molecular weight of 422.33 g/mol, XLogP of 5.23, 4 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-[(2-chloro-4-fluorophenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 12005194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).