4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C19H14Cl2F3N3O2 — CID 133445252

IUPAC4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC(CO)c2ccc(Cl)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14Cl2F3N3O2/c20-13-6-4-11(5-7-13)16(10-28)26-15-9-25-27(18(29)17(15)21)14-3-1-2-12(8-14)19(22,23)24/h1-9,16,26,28H,10H2
InChIKeyJKHLHCDOXSNYCY-UHFFFAOYSA-N
MW444.24 g/mol
LogP4.70
Rot. Bonds5

About 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 133445252) has the molecular formula C19H14Cl2F3N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID133445252
Molecular FormulaC19H14Cl2F3N3O2
Molecular Weight444.24 g/mol
Exact Mass443.04
IUPAC Name4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC(CO)c2ccc(Cl)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14Cl2F3N3O2/c20-13-6-4-11(5-7-13)16(10-28)26-15-9-25-27(18(29)17(15)21)14-3-1-2-12(8-14)19(22,23)24/h1-9,16,26,28H,10H2
InChIKeyJKHLHCDOXSNYCY-UHFFFAOYSA-N
XLogP4.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
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4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 112839885
4-chloro-5-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133306073
4-chloro-5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
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2-(4-chlorophenyl)-5-hydroxypyridazin-3-one;5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 158971239
N'-(4-chlorobenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 24663557
4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133430497
4-chloro-5-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 58585332
4-chloro-2-(4-chlorophenyl)-5-[[1-(furan-2-yl)-3-hydroxypropyl]amino]pyridazin-3-one
CID 133490811
2-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-5-(trifluoromethyl)benzonitrile
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4-bromo-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one
CID 133445144

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 133445252) is 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is O=c1c(Cl)c(NC(CO)c2ccc(Cl)cc2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is JKHLHCDOXSNYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2/c20-13-6-4-11(5-7-13)16(10-28)26-15-9-25-27(18(29)17(15)21)14-3-1-2-12(8-14)19(22,23)24/h1-9,16,26,28H,10H2.
What are the key properties of 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 444.24 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 133445252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).