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

C24H15Cl2F3N2O3 — CID 57458717

IUPAC5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C24H15Cl2F3N2O3/c25-18-2-1-3-19(26)23(18)31-16(11-22(30-31)24(27,28)29)12-32-17-7-4-14(5-8-17)15-6-9-20-21(10-15)34-13-33-20/h1-11H,12-13H2
InChIKeyDFMATGXHTDHYES-UHFFFAOYSA-N
MW507.30 g/mol
LogP7.17
Rot. Bonds5

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

5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 57458717) has the molecular formula C24H15Cl2F3N2O3 and a molecular weight of 507.30 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID57458717
Molecular FormulaC24H15Cl2F3N2O3
Molecular Weight507.30 g/mol
Exact Mass506.04
IUPAC Name5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C24H15Cl2F3N2O3/c25-18-2-1-3-19(26)23(18)31-16(11-22(30-31)24(27,28)29)12-32-17-7-4-14(5-8-17)15-6-9-20-21(10-15)34-13-33-20/h1-11H,12-13H2
InChIKeyDFMATGXHTDHYES-UHFFFAOYSA-N
XLogP7.17
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole (CID 57458717) is 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is DFMATGXHTDHYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O3/c25-18-2-1-3-19(26)23(18)31-16(11-22(30-31)24(27,28)29)12-32-17-7-4-14(5-8-17)15-6-9-20-21(10-15)34-13-33-20/h1-11H,12-13H2.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 507.30 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57458717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).