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

C15H17ClFN3O — CID 114432416

IUPAC2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C15H17ClFN3O/c1-2-3-8-20-15(21)14(16)13(10-19-20)18-9-11-4-6-12(17)7-5-11/h4-7,10,18H,2-3,8-9H2,1H3
InChIKeyVGEAESCINLSPTO-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.45
Rot. Bonds6

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

2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one (PubChem CID 114432416) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one
PubChem CID114432416
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C15H17ClFN3O/c1-2-3-8-20-15(21)14(16)13(10-19-20)18-9-11-4-6-12(17)7-5-11/h4-7,10,18H,2-3,8-9H2,1H3
InChIKeyVGEAESCINLSPTO-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one (CID 114432416) is 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one is CCCCn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
The InChIKey is VGEAESCINLSPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-2-3-8-20-15(21)14(16)13(10-19-20)18-9-11-4-6-12(17)7-5-11/h4-7,10,18H,2-3,8-9H2,1H3.
What are the key properties of 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one has a molecular weight of 309.77 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 114432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).