2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one

C14H14Cl2FN3O — CID 114432790

IUPAC2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one
SMILESCCCCn1ncc(Nc2ccc(F)c(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C14H14Cl2FN3O/c1-2-3-6-20-14(21)13(16)12(8-18-20)19-9-4-5-11(17)10(15)7-9/h4-5,7-8,19H,2-3,6H2,1H3
InChIKeySRJDDQYZTDYMLL-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.23
Rot. Bonds5

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

2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one (PubChem CID 114432790) has the molecular formula C14H14Cl2FN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one
PubChem CID114432790
Molecular FormulaC14H14Cl2FN3O
Molecular Weight330.19 g/mol
Exact Mass329.05
IUPAC Name2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one
SMILESCCCCn1ncc(Nc2ccc(F)c(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C14H14Cl2FN3O/c1-2-3-6-20-14(21)13(16)12(8-18-20)19-9-4-5-11(17)10(15)7-9/h4-5,7-8,19H,2-3,6H2,1H3
InChIKeySRJDDQYZTDYMLL-UHFFFAOYSA-N
XLogP4.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.23
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-(3-chloro-4-fluoroanilino)pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one (CID 114432790) is 2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one is CCCCn1ncc(Nc2ccc(F)c(Cl)c2)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one?
The InChIKey is SRJDDQYZTDYMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FN3O/c1-2-3-6-20-14(21)13(16)12(8-18-20)19-9-4-5-11(17)10(15)7-9/h4-5,7-8,19H,2-3,6H2,1H3.
What are the key properties of 2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one?
2-butyl-4-chloro-5-(3-chloro-4-fluoroanilino)pyridazin-3-one has a molecular weight of 330.19 g/mol, XLogP of 4.23, 5 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-(3-chloro-4-fluoroanilino)pyridazin-3-one is sourced from PubChem (CID 114432790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).