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

C24H16ClF3N2O3 — CID 57458224

IUPAC5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C24H16ClF3N2O3/c25-19-3-1-2-4-20(19)30-17(12-23(29-30)24(26,27)28)13-31-18-8-5-15(6-9-18)16-7-10-21-22(11-16)33-14-32-21/h1-12H,13-14H2
InChIKeySYOLVMXEVANXJQ-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.52
Rot. Bonds5

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

5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 57458224) has the molecular formula C24H16ClF3N2O3 and a molecular weight of 472.85 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID57458224
Molecular FormulaC24H16ClF3N2O3
Molecular Weight472.85 g/mol
Exact Mass472.08
IUPAC Name5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C24H16ClF3N2O3/c25-19-3-1-2-4-20(19)30-17(12-23(29-30)24(26,27)28)13-31-18-8-5-15(6-9-18)16-7-10-21-22(11-16)33-14-32-21/h1-12H,13-14H2
InChIKeySYOLVMXEVANXJQ-UHFFFAOYSA-N
XLogP6.52
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.52
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-chlorophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole (CID 57458224) is 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is SYOLVMXEVANXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O3/c25-19-3-1-2-4-20(19)30-17(12-23(29-30)24(26,27)28)13-31-18-8-5-15(6-9-18)16-7-10-21-22(11-16)33-14-32-21/h1-12H,13-14H2.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole?
5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 472.85 g/mol, XLogP of 6.52, 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-chlorophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57458224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).