2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one

C19H18ClF5N2O2S — CID 19807206

IUPAC2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
SMILESCC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(/C(F)=C(/F)OC(F)(F)F)cc1
InChIInChI=1S/C19H18ClF5N2O2S/c1-10(30-13-9-26-27(18(2,3)4)17(28)14(13)20)11-5-7-12(8-6-11)15(21)16(22)29-19(23,24)25/h5-10H,1-4H3/b16-15+
InChIKeyLSABEBRBCHSUSU-FOCLMDBBSA-N
MW468.88 g/mol
LogP6.61
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one (PubChem CID 19807206) has the molecular formula C19H18ClF5N2O2S and a molecular weight of 468.88 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
PubChem CID19807206
Molecular FormulaC19H18ClF5N2O2S
Molecular Weight468.88 g/mol
Exact Mass468.07
IUPAC Name2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
SMILESCC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(/C(F)=C(/F)OC(F)(F)F)cc1
InChIInChI=1S/C19H18ClF5N2O2S/c1-10(30-13-9-26-27(18(2,3)4)17(28)14(13)20)11-5-7-12(8-6-11)15(21)16(22)29-19(23,24)25/h5-10H,1-4H3/b16-15+
InChIKeyLSABEBRBCHSUSU-FOCLMDBBSA-N
XLogP6.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Pyridaben
CID 91754
2-tert-butyl-4-fluoro-5-(4-tert-butylbenzyl)thio 3(2H)-pyridazinone
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2-tert-butyl-4-fluoromethyl-5-(4-tert-butylbenzyl)thio-3(2H)-pyridazinone
CID 24864282
2-tert-butyl-4-chloro-5-{[2-(hydroxyimino)-2-phenylethyl]sulfanyl}-3(2H)-pyridazinone
CID 53497679
2-Tert-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 13648703
2-tert-butyl-4-chloro-5-[[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807200
2-Tert-butyl-4-chloro-5-[[4-[1,1,2-trifluoro-2-[2-(trifluoromethoxy)ethoxy]ethyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 23173730
2-Tert-butyl-4-chloro-5-[1-[4-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl]ethylsulfanyl]pyridazin-3-one
CID 56976355
2-tert.-butyl-4-chloro-5-[4-(2-chloro-3,3,3-trifluoro-prop-1-enyl)-benzyl-thio]-3(2H)-pyridazinone
CID 57099041
2-Tert-butyl-4-chloro-5-[[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 57166116
2-Tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
CID 57274060
4-Chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one
CID 59678673

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one (CID 19807206) is 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one is CC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(/C(F)=C(/F)OC(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
The InChIKey is LSABEBRBCHSUSU-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H18ClF5N2O2S/c1-10(30-13-9-26-27(18(2,3)4)17(28)14(13)20)11-5-7-12(8-6-11)15(21)16(22)29-19(23,24)25/h5-10H,1-4H3/b16-15+.
What are the key properties of 2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one has a molecular weight of 468.88 g/mol, XLogP of 6.61, 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-[1-[4-[(Z)-1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 19807206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).