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

C23H17F4N3O — CID 68575305

IUPAC4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine
SMILESFc1cc(OCc2ccccc2)ccc1-c1nn(CC(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C23H17F4N3O/c24-21-12-18(31-14-16-4-2-1-3-5-16)6-7-19(21)22-20(17-8-10-28-11-9-17)13-30(29-22)15-23(25,26)27/h1-13H,14-15H2
InChIKeyNYMRZZZKWCTWBG-UHFFFAOYSA-N
MW427.40 g/mol
LogP5.89
Rot. Bonds6

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

4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine (PubChem CID 68575305) has the molecular formula C23H17F4N3O and a molecular weight of 427.40 g/mol. Its IUPAC name is 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine
PubChem CID68575305
Molecular FormulaC23H17F4N3O
Molecular Weight427.40 g/mol
Exact Mass427.13
IUPAC Name4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine
SMILESFc1cc(OCc2ccccc2)ccc1-c1nn(CC(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C23H17F4N3O/c24-21-12-18(31-14-16-4-2-1-3-5-16)6-7-19(21)22-20(17-8-10-28-11-9-17)13-30(29-22)15-23(25,26)27/h1-13H,14-15H2
InChIKeyNYMRZZZKWCTWBG-UHFFFAOYSA-N
XLogP5.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
The IUPAC name of 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine (CID 68575305) is 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine is Fc1cc(OCc2ccccc2)ccc1-c1nn(CC(F)(F)F)cc1-c1ccncc1.
What is the InChIKey of 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
The InChIKey is NYMRZZZKWCTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O/c24-21-12-18(31-14-16-4-2-1-3-5-16)6-7-19(21)22-20(17-8-10-28-11-9-17)13-30(29-22)15-23(25,26)27/h1-13H,14-15H2.
What are the key properties of 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine?
4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine has a molecular weight of 427.40 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoro-4-phenylmethoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine is sourced from PubChem (CID 68575305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).