4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C17H18ClF3N4OS — CID 133357243

IUPAC4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCSC1CCCC1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C17H18ClF3N4OS/c1-2-27-13-5-3-4-11(13)24-12-9-23-25(16(26)15(12)18)14-7-6-10(8-22-14)17(19,20)21/h6-9,11,13,24H,2-5H2,1H3
InChIKeySISUHQJSJGDVNR-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.39
Rot. Bonds5

About 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133357243) has the molecular formula C17H18ClF3N4OS and a molecular weight of 418.87 g/mol. Its IUPAC name is 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133357243
Molecular FormulaC17H18ClF3N4OS
Molecular Weight418.87 g/mol
Exact Mass418.08
IUPAC Name4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCSC1CCCC1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C17H18ClF3N4OS/c1-2-27-13-5-3-4-11(13)24-12-9-23-25(16(26)15(12)18)14-7-6-10(8-22-14)17(19,20)21/h6-9,11,13,24H,2-5H2,1H3
InChIKeySISUHQJSJGDVNR-UHFFFAOYSA-N
XLogP4.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133357243) is 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CCSC1CCCC1Nc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is SISUHQJSJGDVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4OS/c1-2-27-13-5-3-4-11(13)24-12-9-23-25(16(26)15(12)18)14-7-6-10(8-22-14)17(19,20)21/h6-9,11,13,24H,2-5H2,1H3.
What are the key properties of 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 418.87 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-ethylsulfanylcyclopentyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133357243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).