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

C26H23Cl2F3N2O — CID 71094388

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCCC1=CCC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C(C)=C1
InChIInChI=1S/C26H23Cl2F3N2O/c1-3-17-7-12-21(16(2)13-17)18-8-10-20(11-9-18)34-15-19-14-24(26(29,30)31)32-33(19)25-22(27)5-4-6-23(25)28/h4-11,13-14,21H,3,12,15H2,1-2H3
InChIKeyCEIKOUGBNXLMSY-UHFFFAOYSA-N
MW507.38 g/mol
LogP8.55
Rot. Bonds6

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

1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 71094388) has the molecular formula C26H23Cl2F3N2O and a molecular weight of 507.38 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID71094388
Molecular FormulaC26H23Cl2F3N2O
Molecular Weight507.38 g/mol
Exact Mass506.11
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCCC1=CCC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C(C)=C1
InChIInChI=1S/C26H23Cl2F3N2O/c1-3-17-7-12-21(16(2)13-17)18-8-10-20(11-9-18)34-15-19-14-24(26(29,30)31)32-33(19)25-22(27)5-4-6-23(25)28/h4-11,13-14,21H,3,12,15H2,1-2H3
InChIKeyCEIKOUGBNXLMSY-UHFFFAOYSA-N
XLogP8.55
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-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 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 71094388) is 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is CCC1=CCC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C(C)=C1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is CEIKOUGBNXLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O/c1-3-17-7-12-21(16(2)13-17)18-8-10-20(11-9-18)34-15-19-14-24(26(29,30)31)32-33(19)25-22(27)5-4-6-23(25)28/h4-11,13-14,21H,3,12,15H2,1-2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 507.38 g/mol, XLogP of 8.55, 6 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-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 71094388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).