[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C21H18ClF3N4O3S — CID 26051761

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H18ClF3N4O3S/c22-15-7-5-14(6-8-15)17-13-18(27-26-17)20(30)28-9-11-29(12-10-28)33(31,32)19-4-2-1-3-16(19)21(23,24)25/h1-8,13H,9-12H2,(H,26,27)
InChIKeyBPGZSNSENCWASH-UHFFFAOYSA-N
MW498.91 g/mol
LogP3.90
Rot. Bonds4

About [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 26051761) has the molecular formula C21H18ClF3N4O3S and a molecular weight of 498.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID26051761
Molecular FormulaC21H18ClF3N4O3S
Molecular Weight498.91 g/mol
Exact Mass498.07
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H18ClF3N4O3S/c22-15-7-5-14(6-8-15)17-13-18(27-26-17)20(30)28-9-11-29(12-10-28)33(31,32)19-4-2-1-3-16(19)21(23,24)25/h1-8,13H,9-12H2,(H,26,27)
InChIKeyBPGZSNSENCWASH-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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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 26051761) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is BPGZSNSENCWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3S/c22-15-7-5-14(6-8-15)17-13-18(27-26-17)20(30)28-9-11-29(12-10-28)33(31,32)19-4-2-1-3-16(19)21(23,24)25/h1-8,13H,9-12H2,(H,26,27).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(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 [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26051761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).