[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C21H18ClF3N4O3S — CID 16595504

IUPAC[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N4O3S/c22-16-6-4-14(5-7-16)19-18(13-26-27-19)20(30)28-8-10-29(11-9-28)33(31,32)17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27)
InChIKeyPSRZGCLBINUOOI-UHFFFAOYSA-N
MW498.91 g/mol
LogP3.90
Rot. Bonds4

About [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 16595504) has the molecular formula C21H18ClF3N4O3S and a molecular weight of 498.91 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID16595504
Molecular FormulaC21H18ClF3N4O3S
Molecular Weight498.91 g/mol
Exact Mass498.07
IUPAC Name[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N4O3S/c22-16-6-4-14(5-7-16)19-18(13-26-27-19)20(30)28-8-10-29(11-9-28)33(31,32)17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27)
InChIKeyPSRZGCLBINUOOI-UHFFFAOYSA-N
XLogP3.90
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dichlorophenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870266
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
CID 24594848
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 24682732
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749
naphthalen-1-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26204474
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 17424319
pyrazin-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9496702
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 71824930
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 25341652
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 16595504) is [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cn[nH]c1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is PSRZGCLBINUOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3S/c22-16-6-4-14(5-7-16)19-18(13-26-27-19)20(30)28-8-10-29(11-9-28)33(31,32)17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27).
What are the key properties of [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 498.91 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 16595504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).