2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one

C22H20ClFN2O2S — CID 22358130

IUPAC2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(C(=O)c3ccc(F)cc3)cc2)c(Cl)c1=O
InChIInChI=1S/C22H20ClFN2O2S/c1-22(2,3)26-21(28)19(23)18(12-25-26)29-13-14-4-6-15(7-5-14)20(27)16-8-10-17(24)11-9-16/h4-12H,13H2,1-3H3
InChIKeyNQAPVMBRASFXMZ-UHFFFAOYSA-N
MW430.93 g/mol
LogP5.31
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one (PubChem CID 22358130) has the molecular formula C22H20ClFN2O2S and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
PubChem CID22358130
Molecular FormulaC22H20ClFN2O2S
Molecular Weight430.93 g/mol
Exact Mass430.09
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(C(=O)c3ccc(F)cc3)cc2)c(Cl)c1=O
InChIInChI=1S/C22H20ClFN2O2S/c1-22(2,3)26-21(28)19(23)18(12-25-26)29-13-14-4-6-15(7-5-14)20(27)16-8-10-17(24)11-9-16/h4-12H,13H2,1-3H3
InChIKeyNQAPVMBRASFXMZ-UHFFFAOYSA-N
XLogP5.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.93
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one (CID 22358130) is 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2ccc(C(=O)c3ccc(F)cc3)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is NQAPVMBRASFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S/c1-22(2,3)26-21(28)19(23)18(12-25-26)29-13-14-4-6-15(7-5-14)20(27)16-8-10-17(24)11-9-16/h4-12H,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 430.93 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 22358130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).