2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

C18H23FN4O3S — CID 53078823

IUPAC2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-9-7-22(8-10-23)17(24)12-15-5-4-6-16(19)11-15/h4-6,11H,7-10,12H2,1-3H3
InChIKeyAJZTTWVGKFLZPU-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.25
Rot. Bonds4

About 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 53078823) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID53078823
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-9-7-22(8-10-23)17(24)12-15-5-4-6-16(19)11-15/h4-6,11H,7-10,12H2,1-3H3
InChIKeyAJZTTWVGKFLZPU-UHFFFAOYSA-N
XLogP1.25
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 53078823) is 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is AJZTTWVGKFLZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-13-18(14(2)21(3)20-13)27(25,26)23-9-7-22(8-10-23)17(24)12-15-5-4-6-16(19)11-15/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 394.47 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 53078823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).