[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone

C13H21F2N3O4S — CID 19582863

IUPAC[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2N=C(C)CC2(O)C(F)F)CC1
InChIInChI=1S/C13H21F2N3O4S/c1-3-23(21,22)17-6-4-10(5-7-17)11(19)18-13(20,12(14)15)8-9(2)16-18/h10,12,20H,3-8H2,1-2H3
InChIKeyDRKMWYLSBDTOEI-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.61
Rot. Bonds4

About [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone

[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (PubChem CID 19582863) has the molecular formula C13H21F2N3O4S and a molecular weight of 353.39 g/mol. Its IUPAC name is [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
PubChem CID19582863
Molecular FormulaC13H21F2N3O4S
Molecular Weight353.39 g/mol
Exact Mass353.12
IUPAC Name[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2N=C(C)CC2(O)C(F)F)CC1
InChIInChI=1S/C13H21F2N3O4S/c1-3-23(21,22)17-6-4-10(5-7-17)11(19)18-13(20,12(14)15)8-9(2)16-18/h10,12,20H,3-8H2,1-2H3
InChIKeyDRKMWYLSBDTOEI-UHFFFAOYSA-N
XLogP0.61
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (CID 19582863) is [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone is CCS(=O)(=O)N1CCC(C(=O)N2N=C(C)CC2(O)C(F)F)CC1.
What is the InChIKey of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The InChIKey is DRKMWYLSBDTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O4S/c1-3-23(21,22)17-6-4-10(5-7-17)11(19)18-13(20,12(14)15)8-9(2)16-18/h10,12,20H,3-8H2,1-2H3.
What are the key properties of [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone has a molecular weight of 353.39 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 19582863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).