4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C18H19ClF3N3OS — CID 133394997

IUPAC4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCSC1CCCCN(c2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)C1
InChIInChI=1S/C18H19ClF3N3OS/c1-27-14-7-2-3-8-24(11-14)15-10-23-25(17(26)16(15)19)13-6-4-5-12(9-13)18(20,21)22/h4-6,9-10,14H,2-3,7-8,11H2,1H3
InChIKeySALDKILXHHKZFK-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.63
Rot. Bonds3

About 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 133394997) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID133394997
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCSC1CCCCN(c2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)C1
InChIInChI=1S/C18H19ClF3N3OS/c1-27-14-7-2-3-8-24(11-14)15-10-23-25(17(26)16(15)19)13-6-4-5-12(9-13)18(20,21)22/h4-6,9-10,14H,2-3,7-8,11H2,1H3
InChIKeySALDKILXHHKZFK-UHFFFAOYSA-N
XLogP4.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]piperidin-3-yl]methyl]acetamide
CID 133274906
5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133301471
(2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid
CID 122059819
4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133354112
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-5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133454205
1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048613
5-chloro-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 123543112
4-chloro-5-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133306073
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
4-chloro-2-(3-chloro-4-methylphenyl)-5-(3-ethoxypiperidin-1-yl)pyridazin-3-one
CID 47983005

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 133394997) is 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is CSC1CCCCN(c2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is SALDKILXHHKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS/c1-27-14-7-2-3-8-24(11-14)15-10-23-25(17(26)16(15)19)13-6-4-5-12(9-13)18(20,21)22/h4-6,9-10,14H,2-3,7-8,11H2,1H3.
What are the key properties of 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 417.88 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 133394997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).