3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole

C26H17F5N2O — CID 137361028

IUPAC3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESFc1ccc(/C=C/c2cc(/C=C/c3ccc(F)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H17F5N2O/c27-20-7-1-18(2-8-20)5-11-22-17-24(12-6-19-3-9-21(28)10-4-19)33(32-22)23-13-15-25(16-14-23)34-26(29,30)31/h1-17H/b11-5+,12-6+
InChIKeyJNAARXADJVEQBX-YDWXAUTNSA-N
MW468.43 g/mol
LogP7.39
Rot. Bonds6

About 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole

3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 137361028) has the molecular formula C26H17F5N2O and a molecular weight of 468.43 g/mol. Its IUPAC name is 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole
PubChem CID137361028
Molecular FormulaC26H17F5N2O
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESFc1ccc(/C=C/c2cc(/C=C/c3ccc(F)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H17F5N2O/c27-20-7-1-18(2-8-20)5-11-22-17-24(12-6-19-3-9-21(28)10-4-19)33(32-22)23-13-15-25(16-14-23)34-26(29,30)31/h1-17H/b11-5+,12-6+
InChIKeyJNAARXADJVEQBX-YDWXAUTNSA-N
XLogP7.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole (CID 137361028) is 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole is Fc1ccc(/C=C/c2cc(/C=C/c3ccc(F)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is JNAARXADJVEQBX-YDWXAUTNSA-N. The full InChI is InChI=1S/C26H17F5N2O/c27-20-7-1-18(2-8-20)5-11-22-17-24(12-6-19-3-9-21(28)10-4-19)33(32-22)23-13-15-25(16-14-23)34-26(29,30)31/h1-17H/b11-5+,12-6+.
What are the key properties of 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole?
3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 468.43 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(E)-2-(4-fluorophenyl)ethenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 137361028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).