2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one

C21H19ClFN3O2S — CID 126852434

IUPAC2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(c1ccc(Cl)s1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C21H19ClFN3O2S/c22-19-7-6-18(29-19)21(28)25-11-9-14(10-12-25)13-26-20(27)8-5-17(24-26)15-1-3-16(23)4-2-15/h1-8,14H,9-13H2
InChIKeyGMMFESVFUOKVJU-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.32
Rot. Bonds4

About 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one

2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 126852434) has the molecular formula C21H19ClFN3O2S and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID126852434
Molecular FormulaC21H19ClFN3O2S
Molecular Weight431.92 g/mol
Exact Mass431.09
IUPAC Name2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(c1ccc(Cl)s1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C21H19ClFN3O2S/c22-19-7-6-18(29-19)21(28)25-11-9-14(10-12-25)13-26-20(27)8-5-17(24-26)15-1-3-16(23)4-2-15/h1-8,14H,9-13H2
InChIKeyGMMFESVFUOKVJU-UHFFFAOYSA-N
XLogP4.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-acetylpiperidin-4-yl)methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 46958873
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95797494
2-[[1-(2-fluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852409
6-(4-fluorophenyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]pyridazin-3-one
CID 139023445
2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 16669446
2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 139027566
6-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7664527
2-[[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126854681
(4-aminopiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 62276124
2-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863401
2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852418
2-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863466

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one (CID 126852434) is 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is O=C(c1ccc(Cl)s1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is GMMFESVFUOKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2S/c22-19-7-6-18(29-19)21(28)25-11-9-14(10-12-25)13-26-20(27)8-5-17(24-26)15-1-3-16(23)4-2-15/h1-8,14H,9-13H2.
What are the key properties of 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one?
2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 431.92 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 126852434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).