1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C25H19Cl2F3N2O2 — CID 59240047

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c(C)c1
InChIInChI=1S/C25H19Cl2F3N2O2/c1-15-12-19(33-2)10-11-20(15)16-6-8-18(9-7-16)34-14-17-13-23(25(28,29)30)31-32(17)24-21(26)4-3-5-22(24)27/h3-13H,14H2,1-2H3
InChIKeyKIFKYQHODRUQFE-UHFFFAOYSA-N
MW507.34 g/mol
LogP7.76
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240047) has the molecular formula C25H19Cl2F3N2O2 and a molecular weight of 507.34 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240047
Molecular FormulaC25H19Cl2F3N2O2
Molecular Weight507.34 g/mol
Exact Mass506.08
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c(C)c1
InChIInChI=1S/C25H19Cl2F3N2O2/c1-15-12-19(33-2)10-11-20(15)16-6-8-18(9-7-16)34-14-17-13-23(25(28,29)30)31-32(17)24-21(26)4-3-5-22(24)27/h3-13H,14H2,1-2H3
InChIKeyKIFKYQHODRUQFE-UHFFFAOYSA-N
XLogP7.76
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240047) is 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is COc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c(C)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KIFKYQHODRUQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O2/c1-15-12-19(33-2)10-11-20(15)16-6-8-18(9-7-16)34-14-17-13-23(25(28,29)30)31-32(17)24-21(26)4-3-5-22(24)27/h3-13H,14H2,1-2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 507.34 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(4-methoxy-2-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).