4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine

C17H19ClF3N3O3S — CID 72549103

IUPAC4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine
SMILESCc1c(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C
InChIInChI=1S/C17H19ClF3N3O3S/c1-11-15(16(17(19,20)21)22-23(11)2)28(25,26)24-9-7-14(8-10-24)27-13-5-3-12(18)4-6-13/h3-6,14H,7-10H2,1-2H3
InChIKeyKPJAFANGUDWARZ-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.63
Rot. Bonds4

About 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine

4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine (PubChem CID 72549103) has the molecular formula C17H19ClF3N3O3S and a molecular weight of 437.87 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine
PubChem CID72549103
Molecular FormulaC17H19ClF3N3O3S
Molecular Weight437.87 g/mol
Exact Mass437.08
IUPAC Name4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine
SMILESCc1c(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C
InChIInChI=1S/C17H19ClF3N3O3S/c1-11-15(16(17(19,20)21)22-23(11)2)28(25,26)24-9-7-14(8-10-24)27-13-5-3-12(18)4-6-13/h3-6,14H,7-10H2,1-2H3
InChIKeyKPJAFANGUDWARZ-UHFFFAOYSA-N
XLogP3.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine?
The IUPAC name of 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine (CID 72549103) is 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine?
The canonical SMILES for 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine is Cc1c(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine?
The InChIKey is KPJAFANGUDWARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O3S/c1-11-15(16(17(19,20)21)22-23(11)2)28(25,26)24-9-7-14(8-10-24)27-13-5-3-12(18)4-6-13/h3-6,14H,7-10H2,1-2H3.
What are the key properties of 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine?
4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine has a molecular weight of 437.87 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine is sourced from PubChem (CID 72549103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).