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

C23H13Cl2F5N2O — CID 59240069

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFc1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H13Cl2F5N2O/c24-19-2-1-3-20(25)22(19)32-17(11-21(31-32)23(28,29)30)12-33-18-6-4-13(5-7-18)14-8-15(26)10-16(27)9-14/h1-11H,12H2
InChIKeyMSYGATAUHUGIGV-UHFFFAOYSA-N
MW499.27 g/mol
LogP7.72
Rot. Bonds5

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

1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240069) has the molecular formula C23H13Cl2F5N2O and a molecular weight of 499.27 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240069
Molecular FormulaC23H13Cl2F5N2O
Molecular Weight499.27 g/mol
Exact Mass498.03
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFc1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H13Cl2F5N2O/c24-19-2-1-3-20(25)22(19)32-17(11-21(31-32)23(28,29)30)12-33-18-6-4-13(5-7-18)14-8-15(26)10-16(27)9-14/h1-11H,12H2
InChIKeyMSYGATAUHUGIGV-UHFFFAOYSA-N
XLogP7.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.27
LogP ≤ 57.72
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)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240069) is 1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is Fc1cc(F)cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is MSYGATAUHUGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F5N2O/c24-19-2-1-3-20(25)22(19)32-17(11-21(31-32)23(28,29)30)12-33-18-6-4-13(5-7-18)14-8-15(26)10-16(27)9-14/h1-11H,12H2.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 499.27 g/mol, XLogP of 7.72, 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)-5-[[4-(3,5-difluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).