4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one

C13H12BrClFN3O2 — CID 114432799

IUPAC4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(Nc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C13H12BrClFN3O2/c1-21-5-4-19-13(20)12(14)11(7-17-19)18-8-2-3-10(16)9(15)6-8/h2-3,6-7,18H,4-5H2,1H3
InChIKeyMCBHGMHDMKHHLZ-UHFFFAOYSA-N
MW376.61 g/mol
LogP3.19
Rot. Bonds5

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

4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114432799) has the molecular formula C13H12BrClFN3O2 and a molecular weight of 376.61 g/mol. Its IUPAC name is 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114432799
Molecular FormulaC13H12BrClFN3O2
Molecular Weight376.61 g/mol
Exact Mass374.98
IUPAC Name4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(Nc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C13H12BrClFN3O2/c1-21-5-4-19-13(20)12(14)11(7-17-19)18-8-2-3-10(16)9(15)6-8/h2-3,6-7,18H,4-5H2,1H3
InChIKeyMCBHGMHDMKHHLZ-UHFFFAOYSA-N
XLogP3.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one (CID 114432799) is 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(Nc2ccc(F)c(Cl)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is MCBHGMHDMKHHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFN3O2/c1-21-5-4-19-13(20)12(14)11(7-17-19)18-8-2-3-10(16)9(15)6-8/h2-3,6-7,18H,4-5H2,1H3.
What are the key properties of 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 376.61 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114432799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).