5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one

C16H20F2N4O4S — CID 118538262

IUPAC5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)C(C)(NO)C1=O
InChIInChI=1S/C16H20F2N4O4S/c1-15(20-24)13(19-21(2)14(15)23)11-3-5-12(6-4-11)27(25,26)22-9-7-16(17,18)8-10-22/h3-6,20,24H,7-10H2,1-2H3
InChIKeyVCFALGUAEKWRPA-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.02
Rot. Bonds4

About 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one

5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (PubChem CID 118538262) has the molecular formula C16H20F2N4O4S and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
PubChem CID118538262
Molecular FormulaC16H20F2N4O4S
Molecular Weight402.42 g/mol
Exact Mass402.12
IUPAC Name5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)C(C)(NO)C1=O
InChIInChI=1S/C16H20F2N4O4S/c1-15(20-24)13(19-21(2)14(15)23)11-3-5-12(6-4-11)27(25,26)22-9-7-16(17,18)8-10-22/h3-6,20,24H,7-10H2,1-2H3
InChIKeyVCFALGUAEKWRPA-UHFFFAOYSA-N
XLogP1.02
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (CID 118538262) is 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.
What is the SMILES notation for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The canonical SMILES for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is CN1N=C(c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)C(C)(NO)C1=O.
What is the InChIKey of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The InChIKey is VCFALGUAEKWRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O4S/c1-15(20-24)13(19-21(2)14(15)23)11-3-5-12(6-4-11)27(25,26)22-9-7-16(17,18)8-10-22/h3-6,20,24H,7-10H2,1-2H3.
What are the key properties of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one has a molecular weight of 402.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is sourced from PubChem (CID 118538262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).