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

C25H17Cl2F3N2O2 — CID 59240484

IUPAC1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H17Cl2F3N2O2/c1-15(33)17-4-2-5-18(12-17)16-8-10-20(11-9-16)34-14-19-13-23(25(28,29)30)31-32(19)24-21(26)6-3-7-22(24)27/h2-13H,14H2,1H3
InChIKeyPENXGNWKWDXKCO-UHFFFAOYSA-N
MW505.32 g/mol
LogP7.65
Rot. Bonds6

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

1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone (PubChem CID 59240484) has the molecular formula C25H17Cl2F3N2O2 and a molecular weight of 505.32 g/mol. Its IUPAC name is 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
PubChem CID59240484
Molecular FormulaC25H17Cl2F3N2O2
Molecular Weight505.32 g/mol
Exact Mass504.06
IUPAC Name1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H17Cl2F3N2O2/c1-15(33)17-4-2-5-18(12-17)16-8-10-20(11-9-16)34-14-19-13-23(25(28,29)30)31-32(19)24-21(26)6-3-7-22(24)27/h2-13H,14H2,1H3
InChIKeyPENXGNWKWDXKCO-UHFFFAOYSA-N
XLogP7.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.32
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone (CID 59240484) is 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
The InChIKey is PENXGNWKWDXKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O2/c1-15(33)17-4-2-5-18(12-17)16-8-10-20(11-9-16)34-14-19-13-23(25(28,29)30)31-32(19)24-21(26)6-3-7-22(24)27/h2-13H,14H2,1H3.
What are the key properties of 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone?
1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone has a molecular weight of 505.32 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]ethanone is sourced from PubChem (CID 59240484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).