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

C18H16F3N5O4S2 — CID 171587355

IUPAC3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)c[n+]4[O-])CC3)s2)n[nH]1
InChIInChI=1S/C18H16F3N5O4S2/c19-18(20,21)12-1-5-16(26(28)11-12)24-7-9-25(10-8-24)32(29,30)17-6-3-14(31-17)13-2-4-15(27)23-22-13/h1-6,11H,7-10H2,(H,23,27)
InChIKeyJHRXFVPVJGYZPE-UHFFFAOYSA-N
MW487.49 g/mol
LogP1.66
Rot. Bonds4

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

3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 171587355) has the molecular formula C18H16F3N5O4S2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID171587355
Molecular FormulaC18H16F3N5O4S2
Molecular Weight487.49 g/mol
Exact Mass487.06
IUPAC Name3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)c[n+]4[O-])CC3)s2)n[nH]1
InChIInChI=1S/C18H16F3N5O4S2/c19-18(20,21)12-1-5-16(26(28)11-12)24-7-9-25(10-8-24)32(29,30)17-6-3-14(31-17)13-2-4-15(27)23-22-13/h1-6,11H,7-10H2,(H,23,27)
InChIKeyJHRXFVPVJGYZPE-UHFFFAOYSA-N
XLogP1.66
TPSA113.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587339
3-[5-[4-(6-amino-3-fluoro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587314
3-[5-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587373
3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587306
3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587333
3-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide
CID 171587316
N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]acetamide
CID 171587351
2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide
CID 171587292
3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 20939799
N-(4-fluorophenyl)-1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxamide
CID 46281809
5-(6-oxo-1H-pyridazin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-sulfonamide
CID 20939789
1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine
CID 20947441

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 171587355) is 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)c[n+]4[O-])CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is JHRXFVPVJGYZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4S2/c19-18(20,21)12-1-5-16(26(28)11-12)24-7-9-25(10-8-24)32(29,30)17-6-3-14(31-17)13-2-4-15(27)23-22-13/h1-6,11H,7-10H2,(H,23,27).
What are the key properties of 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 487.49 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171587355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).