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

C24H14Cl2F6N2O — CID 59240039

IUPAC1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole
SMILESFC(F)(F)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H14Cl2F6N2O/c25-19-5-2-6-20(26)22(19)34-17(12-21(33-34)24(30,31)32)13-35-18-9-7-14(8-10-18)15-3-1-4-16(11-15)23(27,28)29/h1-12H,13H2
InChIKeyPXJYCASNPOVEHW-UHFFFAOYSA-N
MW531.28 g/mol
LogP8.46
Rot. Bonds5

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

1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole (PubChem CID 59240039) has the molecular formula C24H14Cl2F6N2O and a molecular weight of 531.28 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole
PubChem CID59240039
Molecular FormulaC24H14Cl2F6N2O
Molecular Weight531.28 g/mol
Exact Mass530.04
IUPAC Name1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole
SMILESFC(F)(F)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H14Cl2F6N2O/c25-19-5-2-6-20(26)22(19)34-17(12-21(33-34)24(30,31)32)13-35-18-9-7-14(8-10-18)15-3-1-4-16(11-15)23(27,28)29/h1-12H,13H2
InChIKeyPXJYCASNPOVEHW-UHFFFAOYSA-N
XLogP8.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.28
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole (CID 59240039) is 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole is FC(F)(F)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole?
The InChIKey is PXJYCASNPOVEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F6N2O/c25-19-5-2-6-20(26)22(19)34-17(12-21(33-34)24(30,31)32)13-35-18-9-7-14(8-10-18)15-3-1-4-16(11-15)23(27,28)29/h1-12H,13H2.
What are the key properties of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole?
1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole has a molecular weight of 531.28 g/mol, XLogP of 8.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole is sourced from PubChem (CID 59240039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).