4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine

C23H18F3N3O — CID 53465551

IUPAC4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine
SMILESFC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C23H18F3N3O/c24-23(25,26)16-29-14-21(18-10-12-27-13-11-18)22(28-29)19-6-8-20(9-7-19)30-15-17-4-2-1-3-5-17/h1-14H,15-16H2
InChIKeyWYQOPLWEKHIXLZ-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.75
Rot. Bonds6

About 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine

4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine (PubChem CID 53465551) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine
PubChem CID53465551
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine
SMILESFC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C23H18F3N3O/c24-23(25,26)16-29-14-21(18-10-12-27-13-11-18)22(28-29)19-6-8-20(9-7-19)30-15-17-4-2-1-3-5-17/h1-14H,15-16H2
InChIKeyWYQOPLWEKHIXLZ-UHFFFAOYSA-N
XLogP5.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
The IUPAC name of 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine (CID 53465551) is 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine is FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
The InChIKey is WYQOPLWEKHIXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O/c24-23(25,26)16-29-14-21(18-10-12-27-13-11-18)22(28-29)19-6-8-20(9-7-19)30-15-17-4-2-1-3-5-17/h1-14H,15-16H2.
What are the key properties of 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine has a molecular weight of 409.41 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine is sourced from PubChem (CID 53465551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).