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

C24H18Cl2F4N2O2 — CID 89267904

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOC1C=CC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)=CC1F
InChIInChI=1S/C24H18Cl2F4N2O2/c1-33-21-10-7-15(11-20(21)27)14-5-8-17(9-6-14)34-13-16-12-22(24(28,29)30)31-32(16)23-18(25)3-2-4-19(23)26/h2-12,20-21H,13H2,1H3
InChIKeyZCJAGJMPMVTTLM-UHFFFAOYSA-N
MW513.32 g/mol
LogP7.08
Rot. Bonds6

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

1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 89267904) has the molecular formula C24H18Cl2F4N2O2 and a molecular weight of 513.32 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID89267904
Molecular FormulaC24H18Cl2F4N2O2
Molecular Weight513.32 g/mol
Exact Mass512.07
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOC1C=CC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)=CC1F
InChIInChI=1S/C24H18Cl2F4N2O2/c1-33-21-10-7-15(11-20(21)27)14-5-8-17(9-6-14)34-13-16-12-22(24(28,29)30)31-32(16)23-18(25)3-2-4-19(23)26/h2-12,20-21H,13H2,1H3
InChIKeyZCJAGJMPMVTTLM-UHFFFAOYSA-N
XLogP7.08
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.32
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 89267904) is 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is COC1C=CC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)=CC1F.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is ZCJAGJMPMVTTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O2/c1-33-21-10-7-15(11-20(21)27)14-5-8-17(9-6-14)34-13-16-12-22(24(28,29)30)31-32(16)23-18(25)3-2-4-19(23)26/h2-12,20-21H,13H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 513.32 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(3-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 89267904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).