4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline

C25H20Cl2F3N3O — CID 162584742

IUPAC4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline
SMILESCCNc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2F3N3O/c1-2-31-18-10-6-16(7-11-18)17-8-12-20(13-9-17)34-15-19-14-23(25(28,29)30)32-33(19)24-21(26)4-3-5-22(24)27/h3-14,31H,2,15H2,1H3
InChIKeyMUYQWFXHGGOTOC-UHFFFAOYSA-N
MW506.36 g/mol
LogP7.88
Rot. Bonds7

About 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline

4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline (PubChem CID 162584742) has the molecular formula C25H20Cl2F3N3O and a molecular weight of 506.36 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline.

Molecular Properties

Compound Name4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline
PubChem CID162584742
Molecular FormulaC25H20Cl2F3N3O
Molecular Weight506.36 g/mol
Exact Mass505.09
IUPAC Name4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline
SMILESCCNc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2F3N3O/c1-2-31-18-10-6-16(7-11-18)17-8-12-20(13-9-17)34-15-19-14-23(25(28,29)30)32-33(19)24-21(26)4-3-5-22(24)27/h3-14,31H,2,15H2,1H3
InChIKeyMUYQWFXHGGOTOC-UHFFFAOYSA-N
XLogP7.88
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline?
The IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline (CID 162584742) is 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline.
What is the SMILES notation for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline?
The canonical SMILES for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline is CCNc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline?
The InChIKey is MUYQWFXHGGOTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O/c1-2-31-18-10-6-16(7-11-18)17-8-12-20(13-9-17)34-15-19-14-23(25(28,29)30)32-33(19)24-21(26)4-3-5-22(24)27/h3-14,31H,2,15H2,1H3.
What are the key properties of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline?
4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline has a molecular weight of 506.36 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-ethylaniline is sourced from PubChem (CID 162584742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).