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

C23H14Cl2F4N2O — CID 59240088

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H14Cl2F4N2O/c24-19-5-2-6-20(25)22(19)31-17(12-21(30-31)23(27,28)29)13-32-18-9-7-14(8-10-18)15-3-1-4-16(26)11-15/h1-12H,13H2
InChIKeyNPKZMZVUBYVECD-UHFFFAOYSA-N
MW481.28 g/mol
LogP7.58
Rot. Bonds5

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

1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240088) has the molecular formula C23H14Cl2F4N2O and a molecular weight of 481.28 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240088
Molecular FormulaC23H14Cl2F4N2O
Molecular Weight481.28 g/mol
Exact Mass480.04
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESFc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H14Cl2F4N2O/c24-19-5-2-6-20(25)22(19)31-17(12-21(30-31)23(27,28)29)13-32-18-9-7-14(8-10-18)15-3-1-4-16(26)11-15/h1-12H,13H2
InChIKeyNPKZMZVUBYVECD-UHFFFAOYSA-N
XLogP7.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.28
LogP ≤ 57.58
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-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240088) is 1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is Fc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is NPKZMZVUBYVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F4N2O/c24-19-5-2-6-20(25)22(19)31-17(12-21(30-31)23(27,28)29)13-32-18-9-7-14(8-10-18)15-3-1-4-16(26)11-15/h1-12H,13H2.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 481.28 g/mol, XLogP of 7.58, 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-(3-fluorophenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).