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

C26H19Cl2F3N2O2 — CID 59240251

IUPAC1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C26H19Cl2F3N2O2/c1-15-12-17(20-7-4-3-6-19(20)16(2)34)10-11-23(15)35-14-18-13-24(26(29,30)31)32-33(18)25-21(27)8-5-9-22(25)28/h3-13H,14H2,1-2H3
InChIKeyMJJBSCBIZLCRGE-UHFFFAOYSA-N
MW519.35 g/mol
LogP7.95
Rot. Bonds6

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

1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone (PubChem CID 59240251) has the molecular formula C26H19Cl2F3N2O2 and a molecular weight of 519.35 g/mol. Its IUPAC name is 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone
PubChem CID59240251
Molecular FormulaC26H19Cl2F3N2O2
Molecular Weight519.35 g/mol
Exact Mass518.08
IUPAC Name1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C26H19Cl2F3N2O2/c1-15-12-17(20-7-4-3-6-19(20)16(2)34)10-11-23(15)35-14-18-13-24(26(29,30)31)32-33(18)25-21(27)8-5-9-22(25)28/h3-13H,14H2,1-2H3
InChIKeyMJJBSCBIZLCRGE-UHFFFAOYSA-N
XLogP7.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.35
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone (CID 59240251) is 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)c(C)c1.
What is the InChIKey of 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
The InChIKey is MJJBSCBIZLCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N2O2/c1-15-12-17(20-7-4-3-6-19(20)16(2)34)10-11-23(15)35-14-18-13-24(26(29,30)31)32-33(18)25-21(27)8-5-9-22(25)28/h3-13H,14H2,1-2H3.
What are the key properties of 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone has a molecular weight of 519.35 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]phenyl]ethanone is sourced from PubChem (CID 59240251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).