[1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C12H18F2N4O3S — CID 17025342

IUPAC[1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(C)n(C(F)F)n2)CC1
InChIInChI=1S/C12H18F2N4O3S/c1-3-22(20,21)17-6-4-16(5-7-17)11(19)10-8-9(2)18(15-10)12(13)14/h8,12H,3-7H2,1-2H3
InChIKeyDOXCRDZOJAEWHH-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.69
Rot. Bonds4

About [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 17025342) has the molecular formula C12H18F2N4O3S and a molecular weight of 336.36 g/mol. Its IUPAC name is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID17025342
Molecular FormulaC12H18F2N4O3S
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC Name[1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(C)n(C(F)F)n2)CC1
InChIInChI=1S/C12H18F2N4O3S/c1-3-22(20,21)17-6-4-16(5-7-17)11(19)10-8-9(2)18(15-10)12(13)14/h8,12H,3-7H2,1-2H3
InChIKeyDOXCRDZOJAEWHH-UHFFFAOYSA-N
XLogP0.69
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 17025342) is [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2cc(C)n(C(F)F)n2)CC1.
What is the InChIKey of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is DOXCRDZOJAEWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O3S/c1-3-22(20,21)17-6-4-16(5-7-17)11(19)10-8-9(2)18(15-10)12(13)14/h8,12H,3-7H2,1-2H3.
What are the key properties of [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 336.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-5-methylpyrazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 17025342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).