4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one

C13H12Cl2FN3O — CID 114432793

IUPAC4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(Nc2ccc(F)c(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C13H12Cl2FN3O/c1-7(2)19-13(20)12(15)11(6-17-19)18-8-3-4-10(16)9(14)5-8/h3-7,18H,1-2H3
InChIKeyLPOUOTKVHALGNL-UHFFFAOYSA-N
MW316.16 g/mol
LogP4.01
Rot. Bonds3

About 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one

4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one (PubChem CID 114432793) has the molecular formula C13H12Cl2FN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one
PubChem CID114432793
Molecular FormulaC13H12Cl2FN3O
Molecular Weight316.16 g/mol
Exact Mass315.03
IUPAC Name4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(Nc2ccc(F)c(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C13H12Cl2FN3O/c1-7(2)19-13(20)12(15)11(6-17-19)18-8-3-4-10(16)9(14)5-8/h3-7,18H,1-2H3
InChIKeyLPOUOTKVHALGNL-UHFFFAOYSA-N
XLogP4.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one (CID 114432793) is 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(Nc2ccc(F)c(Cl)c2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is LPOUOTKVHALGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O/c1-7(2)19-13(20)12(15)11(6-17-19)18-8-3-4-10(16)9(14)5-8/h3-7,18H,1-2H3.
What are the key properties of 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one?
4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 316.16 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-chloro-4-fluoroanilino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114432793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).