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

C24H17Cl2F3N2O2 — CID 59240406

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H17Cl2F3N2O2/c1-32-19-5-2-4-16(12-19)15-8-10-18(11-9-15)33-14-17-13-22(24(27,28)29)30-31(17)23-20(25)6-3-7-21(23)26/h2-13H,14H2,1H3
InChIKeyOIZQSHRKRVALOC-UHFFFAOYSA-N
MW493.31 g/mol
LogP7.45
Rot. Bonds6

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

1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240406) has the molecular formula C24H17Cl2F3N2O2 and a molecular weight of 493.31 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240406
Molecular FormulaC24H17Cl2F3N2O2
Molecular Weight493.31 g/mol
Exact Mass492.06
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCOc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H17Cl2F3N2O2/c1-32-19-5-2-4-16(12-19)15-8-10-18(11-9-15)33-14-17-13-22(24(27,28)29)30-31(17)23-20(25)6-3-7-21(23)26/h2-13H,14H2,1H3
InChIKeyOIZQSHRKRVALOC-UHFFFAOYSA-N
XLogP7.45
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 57.45
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-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240406) is 1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is COc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is OIZQSHRKRVALOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O2/c1-32-19-5-2-4-16(12-19)15-8-10-18(11-9-15)33-14-17-13-22(24(27,28)29)30-31(17)23-20(25)6-3-7-21(23)26/h2-13H,14H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 493.31 g/mol, XLogP of 7.45, 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-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).