5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole

C23H16Cl3F3N2O — CID 89267871

IUPAC5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COC2=CCC(c3cccc(Cl)c3)C=C2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C23H16Cl3F3N2O/c24-16-4-1-3-15(11-16)14-7-9-18(10-8-14)32-13-17-12-21(23(27,28)29)30-31(17)22-19(25)5-2-6-20(22)26/h1-7,9-12,14H,8,13H2
InChIKeyWKCLLCMRQUMLPU-UHFFFAOYSA-N
MW499.75 g/mol
LogP8.00
Rot. Bonds5

About 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole

5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 89267871) has the molecular formula C23H16Cl3F3N2O and a molecular weight of 499.75 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID89267871
Molecular FormulaC23H16Cl3F3N2O
Molecular Weight499.75 g/mol
Exact Mass498.03
IUPAC Name5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COC2=CCC(c3cccc(Cl)c3)C=C2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C23H16Cl3F3N2O/c24-16-4-1-3-15(11-16)14-7-9-18(10-8-14)32-13-17-12-21(23(27,28)29)30-31(17)22-19(25)5-2-6-20(22)26/h1-7,9-12,14H,8,13H2
InChIKeyWKCLLCMRQUMLPU-UHFFFAOYSA-N
XLogP8.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.75
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole (CID 89267871) is 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(COC2=CCC(c3cccc(Cl)c3)C=C2)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is WKCLLCMRQUMLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3F3N2O/c24-16-4-1-3-15(11-16)14-7-9-18(10-8-14)32-13-17-12-21(23(27,28)29)30-31(17)22-19(25)5-2-6-20(22)26/h1-7,9-12,14H,8,13H2.
What are the key properties of 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole?
5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 499.75 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 89267871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).