4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine

C22H21ClF3N3O3S — CID 70687990

IUPAC4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O3S/c1-32-21-5-3-2-4-19(21)29-20(16-6-8-17(23)9-7-16)14-18(27-29)15-10-12-28(13-11-15)33(30,31)22(24,25)26/h2-9,14-15H,10-13H2,1H3
InChIKeyQTKWUWDXESSIAH-UHFFFAOYSA-N
MW499.94 g/mol
LogP5.23
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine

4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine (PubChem CID 70687990) has the molecular formula C22H21ClF3N3O3S and a molecular weight of 499.94 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
PubChem CID70687990
Molecular FormulaC22H21ClF3N3O3S
Molecular Weight499.94 g/mol
Exact Mass499.09
IUPAC Name4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
SMILESCOc1ccccc1-n1nc(C2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O3S/c1-32-21-5-3-2-4-19(21)29-20(16-6-8-17(23)9-7-16)14-18(27-29)15-10-12-28(13-11-15)33(30,31)22(24,25)26/h2-9,14-15H,10-13H2,1H3
InChIKeyQTKWUWDXESSIAH-UHFFFAOYSA-N
XLogP5.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.94
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine (CID 70687990) is 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine is COc1ccccc1-n1nc(C2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine?
The InChIKey is QTKWUWDXESSIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3S/c1-32-21-5-3-2-4-19(21)29-20(16-6-8-17(23)9-7-16)14-18(27-29)15-10-12-28(13-11-15)33(30,31)22(24,25)26/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine?
4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine has a molecular weight of 499.94 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine is sourced from PubChem (CID 70687990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).