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

C24H18Cl2F3N3O — CID 143695473

IUPAC3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline
SMILESCNc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H18Cl2F3N3O/c1-30-17-5-2-4-16(12-17)15-8-10-19(11-9-15)33-14-18-13-22(24(27,28)29)31-32(18)23-20(25)6-3-7-21(23)26/h2-13,30H,14H2,1H3
InChIKeyTUUSOJHAIHPSGA-UHFFFAOYSA-N
MW492.33 g/mol
LogP7.49
Rot. Bonds6

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

3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline (PubChem CID 143695473) has the molecular formula C24H18Cl2F3N3O and a molecular weight of 492.33 g/mol. Its IUPAC name is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline.

Molecular Properties

Compound Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline
PubChem CID143695473
Molecular FormulaC24H18Cl2F3N3O
Molecular Weight492.33 g/mol
Exact Mass491.08
IUPAC Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline
SMILESCNc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H18Cl2F3N3O/c1-30-17-5-2-4-16(12-17)15-8-10-19(11-9-15)33-14-18-13-22(24(27,28)29)31-32(18)23-20(25)6-3-7-21(23)26/h2-13,30H,14H2,1H3
InChIKeyTUUSOJHAIHPSGA-UHFFFAOYSA-N
XLogP7.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline?
The IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline (CID 143695473) is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline.
What is the SMILES notation for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline?
The canonical SMILES for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline is CNc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline?
The InChIKey is TUUSOJHAIHPSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O/c1-30-17-5-2-4-16(12-17)15-8-10-19(11-9-15)33-14-18-13-22(24(27,28)29)31-32(18)23-20(25)6-3-7-21(23)26/h2-13,30H,14H2,1H3.
What are the key properties of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline?
3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline has a molecular weight of 492.33 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylaniline is sourced from PubChem (CID 143695473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).