2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone

C20H20FN5O2S — CID 121163128

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC(Oc2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C20H20FN5O2S/c21-15-2-4-17(5-3-15)29-14-20(27)25-12-8-16(9-13-25)28-19-7-6-18(23-24-19)26-11-1-10-22-26/h1-7,10-11,16H,8-9,12-14H2
InChIKeyMGHOKPNYEIKLCZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.96
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone (PubChem CID 121163128) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
PubChem CID121163128
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC(Oc2ccc(-n3cccn3)nn2)CC1
InChIInChI=1S/C20H20FN5O2S/c21-15-2-4-17(5-3-15)29-14-20(27)25-12-8-16(9-13-25)28-19-7-6-18(23-24-19)26-11-1-10-22-26/h1-7,10-11,16H,8-9,12-14H2
InChIKeyMGHOKPNYEIKLCZ-UHFFFAOYSA-N
XLogP2.96
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-difluorophenyl)-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121163240
2-(2-fluorophenoxy)-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121163060
2-ethoxy-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121162979
(2,6-difluorophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163019
2-(4-fluorophenyl)sulfanyl-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 90639191
2-(2-methylphenoxy)-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121163056
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163177
1-adamantyl-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121162974
naphthalen-2-yl-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163039
N-propyl-4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidine-1-carboxamide
CID 121163347
(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163196
oxan-4-yl-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163206

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone (CID 121163128) is 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCC(Oc2ccc(-n3cccn3)nn2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone?
The InChIKey is MGHOKPNYEIKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-15-2-4-17(5-3-15)29-14-20(27)25-12-8-16(9-13-25)28-19-7-6-18(23-24-19)26-11-1-10-22-26/h1-7,10-11,16H,8-9,12-14H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone has a molecular weight of 413.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 121163128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).