3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C19H17F3N4O3S2 — CID 20923049

IUPAC3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)n[nH]1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)13-2-1-3-14(12-13)25-8-10-26(11-9-25)31(28,29)18-7-5-16(30-18)15-4-6-17(27)24-23-15/h1-7,12H,8-11H2,(H,24,27)
InChIKeyYMGVDUNWSZTIEQ-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.03
Rot. Bonds4

About 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20923049) has the molecular formula C19H17F3N4O3S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20923049
Molecular FormulaC19H17F3N4O3S2
Molecular Weight470.50 g/mol
Exact Mass470.07
IUPAC Name3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)n[nH]1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)13-2-1-3-14(12-13)25-8-10-26(11-9-25)31(28,29)18-7-5-16(30-18)15-4-6-17(27)24-23-15/h1-7,12H,8-11H2,(H,24,27)
InChIKeyYMGVDUNWSZTIEQ-UHFFFAOYSA-N
XLogP3.03
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939843
N-(2,3-Dimethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926904
N-(2,6-Dimethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926905
N-(2-Ethyl-6-methylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926914
N-(3,4-dimethylphenyl)-N-methyl-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20939814
2-[N-Methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]-N-(2-methylphenyl)acetamide
CID 20926912
N~2~-Benzyl-N~2~-[2-(dimethylamino)ethyl]-5-(6-oxo-1,6-dihydro-3-pyridazinyl)-2-thiophenesulfonamide
CID 20939787
N-({1-[(3-Fluorophenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939852
N-(2-Ethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926906
6-{5-[(4-Phenylpiperazin-1-YL)sulfonyl]thiophen-2-YL}-2,3-dihydropyridazin-3-one
CID 20923024
6-[5-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)thien-2-yl]pyridazin-3(2H)-one
CID 20923032
N-[2-(2,3-Dihydro-1H-indol-1-YL)-2-oxoethyl]-N-methyl-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20926908

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20923049) is 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is YMGVDUNWSZTIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S2/c20-19(21,22)13-2-1-3-14(12-13)25-8-10-26(11-9-25)31(28,29)18-7-5-16(30-18)15-4-6-17(27)24-23-15/h1-7,12H,8-11H2,(H,24,27).
What are the key properties of 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 470.50 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20923049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).