4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

C23H23ClF3N3O3S — CID 70687992

IUPAC4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N3O3S/c1-33-22-6-4-3-5-20(22)30-21(16-7-8-18(24)17(13-16)23(25,26)27)14-19(28-30)15-9-11-29(12-10-15)34(2,31)32/h3-8,13-15H,9-12H2,1-2H3
InChIKeyUMIYIJKPUJAYIG-UHFFFAOYSA-N
MW513.97 g/mol
LogP5.36
Rot. Bonds5

About 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine

4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (PubChem CID 70687992) has the molecular formula C23H23ClF3N3O3S and a molecular weight of 513.97 g/mol. Its IUPAC name is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
PubChem CID70687992
Molecular FormulaC23H23ClF3N3O3S
Molecular Weight513.97 g/mol
Exact Mass513.11
IUPAC Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N3O3S/c1-33-22-6-4-3-5-20(22)30-21(16-7-8-18(24)17(13-16)23(25,26)27)14-19(28-30)15-9-11-29(12-10-15)34(2,31)32/h3-8,13-15H,9-12H2,1-2H3
InChIKeyUMIYIJKPUJAYIG-UHFFFAOYSA-N
XLogP5.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine (CID 70687992) is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
The InChIKey is UMIYIJKPUJAYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O3S/c1-33-22-6-4-3-5-20(22)30-21(16-7-8-18(24)17(13-16)23(25,26)27)14-19(28-30)15-9-11-29(12-10-15)34(2,31)32/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine?
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine has a molecular weight of 513.97 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 70687992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).