1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine

C22H23F3N4O2S — CID 118714699

IUPAC1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C22H23F3N4O2S/c1-32(30,31)19-8-6-18(7-9-19)29-20(14-21(27-29)22(23,24)25)17-4-2-16(3-5-17)15-28-12-10-26-11-13-28/h2-9,14,26H,10-13,15H2,1H3
InChIKeyCNQZWJIEBYDUPH-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.37
Rot. Bonds5

About 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine

1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine (PubChem CID 118714699) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine
PubChem CID118714699
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C22H23F3N4O2S/c1-32(30,31)19-8-6-18(7-9-19)29-20(14-21(27-29)22(23,24)25)17-4-2-16(3-5-17)15-28-12-10-26-11-13-28/h2-9,14,26H,10-13,15H2,1H3
InChIKeyCNQZWJIEBYDUPH-UHFFFAOYSA-N
XLogP3.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine (CID 118714699) is 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CN3CCNCC3)cc2)cc1.
What is the InChIKey of 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine?
The InChIKey is CNQZWJIEBYDUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-32(30,31)19-8-6-18(7-9-19)29-20(14-21(27-29)22(23,24)25)17-4-2-16(3-5-17)15-28-12-10-26-11-13-28/h2-9,14,26H,10-13,15H2,1H3.
What are the key properties of 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine?
1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine has a molecular weight of 464.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]piperazine is sourced from PubChem (CID 118714699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).