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

C25H17Cl2F3N2O3 — CID 57458718

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCCO4)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H17Cl2F3N2O3/c26-19-2-1-3-20(27)24(19)32-17(13-23(31-32)25(28,29)30)14-35-18-7-4-15(5-8-18)16-6-9-21-22(12-16)34-11-10-33-21/h1-9,12-13H,10-11,14H2
InChIKeyPMPQGIYANXHMGH-UHFFFAOYSA-N
MW521.32 g/mol
LogP7.22
Rot. Bonds5

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

1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 57458718) has the molecular formula C25H17Cl2F3N2O3 and a molecular weight of 521.32 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID57458718
Molecular FormulaC25H17Cl2F3N2O3
Molecular Weight521.32 g/mol
Exact Mass520.06
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCCO4)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H17Cl2F3N2O3/c26-19-2-1-3-20(27)24(19)32-17(13-23(31-32)25(28,29)30)14-35-18-7-4-15(5-8-18)16-6-9-21-22(12-16)34-11-10-33-21/h1-9,12-13H,10-11,14H2
InChIKeyPMPQGIYANXHMGH-UHFFFAOYSA-N
XLogP7.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.32
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 57458718) is 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCCO4)cc2)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is PMPQGIYANXHMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O3/c26-19-2-1-3-20(27)24(19)32-17(13-23(31-32)25(28,29)30)14-35-18-7-4-15(5-8-18)16-6-9-21-22(12-16)34-11-10-33-21/h1-9,12-13H,10-11,14H2.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 521.32 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57458718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).