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

C24H19Cl2F3N2O — CID 71094447

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCC1C=CC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)=CC1
InChIInChI=1S/C24H19Cl2F3N2O/c1-15-5-7-16(8-6-15)17-9-11-19(12-10-17)32-14-18-13-22(24(27,28)29)30-31(18)23-20(25)3-2-4-21(23)26/h2-5,7-13,15H,6,14H2,1H3
InChIKeyFVPHLFMJZDVTSQ-UHFFFAOYSA-N
MW479.33 g/mol
LogP7.76
Rot. Bonds5

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

1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 71094447) has the molecular formula C24H19Cl2F3N2O and a molecular weight of 479.33 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID71094447
Molecular FormulaC24H19Cl2F3N2O
Molecular Weight479.33 g/mol
Exact Mass478.08
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCC1C=CC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)=CC1
InChIInChI=1S/C24H19Cl2F3N2O/c1-15-5-7-16(8-6-15)17-9-11-19(12-10-17)32-14-18-13-22(24(27,28)29)30-31(18)23-20(25)3-2-4-21(23)26/h2-5,7-13,15H,6,14H2,1H3
InChIKeyFVPHLFMJZDVTSQ-UHFFFAOYSA-N
XLogP7.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 71094447) is 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is CC1C=CC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)=CC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is FVPHLFMJZDVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O/c1-15-5-7-16(8-6-15)17-9-11-19(12-10-17)32-14-18-13-22(24(27,28)29)30-31(18)23-20(25)3-2-4-21(23)26/h2-5,7-13,15H,6,14H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(4-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 479.33 g/mol, XLogP of 7.76, 5 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-methylcyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 71094447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).