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

C23H12Cl2F6N2O — CID 59240310

IUPAC1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole
SMILESFc1cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc(F)c1F
InChIInChI=1S/C23H12Cl2F6N2O/c24-16-2-1-3-17(25)22(16)33-14(10-20(32-33)23(29,30)31)11-34-15-6-4-12(5-7-15)13-8-18(26)21(28)19(27)9-13/h1-10H,11H2
InChIKeyPMUIKQSPCBCKMH-UHFFFAOYSA-N
MW517.26 g/mol
LogP7.86
Rot. Bonds5

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

1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole (PubChem CID 59240310) has the molecular formula C23H12Cl2F6N2O and a molecular weight of 517.26 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole
PubChem CID59240310
Molecular FormulaC23H12Cl2F6N2O
Molecular Weight517.26 g/mol
Exact Mass516.02
IUPAC Name1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole
SMILESFc1cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc(F)c1F
InChIInChI=1S/C23H12Cl2F6N2O/c24-16-2-1-3-17(25)22(16)33-14(10-20(32-33)23(29,30)31)11-34-15-6-4-12(5-7-15)13-8-18(26)21(28)19(27)9-13/h1-10H,11H2
InChIKeyPMUIKQSPCBCKMH-UHFFFAOYSA-N
XLogP7.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.26
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole (CID 59240310) is 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole is Fc1cc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc(F)c1F.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole?
The InChIKey is PMUIKQSPCBCKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F6N2O/c24-16-2-1-3-17(25)22(16)33-14(10-20(32-33)23(29,30)31)11-34-15-6-4-12(5-7-15)13-8-18(26)21(28)19(27)9-13/h1-10H,11H2.
What are the key properties of 1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole?
1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole has a molecular weight of 517.26 g/mol, XLogP of 7.86, 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)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole is sourced from PubChem (CID 59240310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).