5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one

C15H17F2N3O3S — CID 118538474

IUPAC5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1=O
InChIInChI=1S/C15H17F2N3O3S/c1-19-14(21)10-13(18-19)11-2-4-12(5-3-11)24(22,23)20-8-6-15(16,17)7-9-20/h2-5,10,18H,6-9H2,1H3
InChIKeyPHYKYEVISLMTHL-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.80
Rot. Bonds3

About 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one

5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 118538474) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
PubChem CID118538474
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Name5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1=O
InChIInChI=1S/C15H17F2N3O3S/c1-19-14(21)10-13(18-19)11-2-4-12(5-3-11)24(22,23)20-8-6-15(16,17)7-9-20/h2-5,10,18H,6-9H2,1H3
InChIKeyPHYKYEVISLMTHL-UHFFFAOYSA-N
XLogP1.80
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538383
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
5-[1-(3,4-difluorophenyl)sulfonylpiperidin-2-yl]-2-methyl-1H-pyrazol-3-one
CID 155985482
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
N-methyl-4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonamide
CID 91356924
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118537941
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118538131
N-(2-methoxyethyl)-N-methyl-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonamide
CID 118538401
4-(5-Hydroxy-4-methyl-1H-pyrazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide
CID 118538456
4-(5-Hydroxy-1-methyl-1H-pyrazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide
CID 118538504
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118538509

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one (CID 118538474) is 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)cc1=O.
What is the InChIKey of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is PHYKYEVISLMTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-19-14(21)10-13(18-19)11-2-4-12(5-3-11)24(22,23)20-8-6-15(16,17)7-9-20/h2-5,10,18H,6-9H2,1H3.
What are the key properties of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one?
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 357.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 118538474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).