4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one

C22H19Cl3FN3O2 — CID 60570051

IUPAC4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCC2(c3ccc(F)cc3)CCOCC2)c(Cl)c1
InChIInChI=1S/C22H19Cl3FN3O2/c23-17-11-16(29-21(30)20(25)18(24)12-28-29)5-6-19(17)27-13-22(7-9-31-10-8-22)14-1-3-15(26)4-2-14/h1-6,11-12,27H,7-10,13H2
InChIKeyGGOGXCDGYLTCFD-UHFFFAOYSA-N
MW482.77 g/mol
LogP5.49
Rot. Bonds5

About 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one (PubChem CID 60570051) has the molecular formula C22H19Cl3FN3O2 and a molecular weight of 482.77 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one
PubChem CID60570051
Molecular FormulaC22H19Cl3FN3O2
Molecular Weight482.77 g/mol
Exact Mass481.05
IUPAC Name4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(NCC2(c3ccc(F)cc3)CCOCC2)c(Cl)c1
InChIInChI=1S/C22H19Cl3FN3O2/c23-17-11-16(29-21(30)20(25)18(24)12-28-29)5-6-19(17)27-13-22(7-9-31-10-8-22)14-1-3-15(26)4-2-14/h1-6,11-12,27H,7-10,13H2
InChIKeyGGOGXCDGYLTCFD-UHFFFAOYSA-N
XLogP5.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dichloro-2-[3-chloro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]pyridazin-3-one
CID 133329815
4,5-dichloro-2-[3-chloro-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]phenyl]pyridazin-3-one
CID 60503702
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
CID 168964499
4,5-dichloro-2-[3-chloro-4-(cyclopent-3-en-1-ylamino)phenyl]pyridazin-3-one
CID 133362231
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-(4-methylphenyl)tetrazol-5-amine
CID 60570019
2-[4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-3-chlorophenyl]-4,5-dichloropyridazin-3-one
CID 133342336
4-chloro-2-(3-chloro-4-methylphenyl)-5-[(1-hydroxycyclobutyl)methylamino]pyridazin-3-one
CID 133329742
4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R)-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
CID 171823799
4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one
CID 133311873
4-chloro-5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-phenylpyridazin-3-one
CID 18084796
N-[[3-(4-fluorophenyl)oxolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 45248785
4-chloro-2-(4-chlorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
CID 60502593

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one (CID 60570051) is 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(NCC2(c3ccc(F)cc3)CCOCC2)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one?
The InChIKey is GGOGXCDGYLTCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3FN3O2/c23-17-11-16(29-21(30)20(25)18(24)12-28-29)5-6-19(17)27-13-22(7-9-31-10-8-22)14-1-3-15(26)4-2-14/h1-6,11-12,27H,7-10,13H2.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one has a molecular weight of 482.77 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-[[4-(4-fluorophenyl)oxan-4-yl]methylamino]phenyl]pyridazin-3-one is sourced from PubChem (CID 60570051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).