2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one

C20H23F3N4O4S — CID 55337886

IUPAC2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one
SMILESCCCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1=O
InChIInChI=1S/C20H23F3N4O4S/c1-2-3-10-27-18(28)9-8-17(24-27)19(29)25-11-13-26(14-12-25)32(30,31)16-6-4-15(5-7-16)20(21,22)23/h4-9H,2-3,10-14H2,1H3
InChIKeyJOYQVTGHXGKURW-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.21
Rot. Bonds6

About 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one

2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one (PubChem CID 55337886) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one
PubChem CID55337886
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one
SMILESCCCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1=O
InChIInChI=1S/C20H23F3N4O4S/c1-2-3-10-27-18(28)9-8-17(24-27)19(29)25-11-13-26(14-12-25)32(30,31)16-6-4-15(5-7-16)20(21,22)23/h4-9H,2-3,10-14H2,1H3
InChIKeyJOYQVTGHXGKURW-UHFFFAOYSA-N
XLogP2.21
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyridazin-3-one
CID 38068227
2-propyl-6-(4-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyridazin-3-one
CID 55614050
2-butyl-6-[4-(furan-3-carbonyl)piperazine-1-carbonyl]pyridazin-3-one
CID 32530099
2-butyl-6-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridazin-3-one
CID 55581425
1-butyl-6-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridazine-3-carboxamide
CID 55381555
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
2-propyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridazin-3-one
CID 42162110
2-butyl-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyridazin-3-one
CID 42161962
(5-phenyl-1,2-oxazol-3-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46649465
naphthalen-1-yl-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778582
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
2-butyl-6-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]pyridazin-3-one
CID 51327458

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one (CID 55337886) is 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one is CCCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1=O.
What is the InChIKey of 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one?
The InChIKey is JOYQVTGHXGKURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-2-3-10-27-18(28)9-8-17(24-27)19(29)25-11-13-26(14-12-25)32(30,31)16-6-4-15(5-7-16)20(21,22)23/h4-9H,2-3,10-14H2,1H3.
What are the key properties of 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one?
2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one has a molecular weight of 472.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 55337886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).