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

C27H18F6N2S2 — CID 137360584

IUPAC1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole
SMILESFC(F)(F)Sc1ccc(/C=C/c2cc(/C=C/c3ccc(SC(F)(F)F)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H18F6N2S2/c28-26(29,30)36-24-14-8-19(9-15-24)6-12-21-18-23(35(34-21)22-4-2-1-3-5-22)13-7-20-10-16-25(17-11-20)37-27(31,32)33/h1-18H/b12-6+,13-7+
InChIKeyQASVCNLKSXEAHH-PWHKKFIBSA-N
MW548.58 g/mol
LogP9.44
Rot. Bonds7

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

1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole (PubChem CID 137360584) has the molecular formula C27H18F6N2S2 and a molecular weight of 548.58 g/mol. Its IUPAC name is 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole.

Molecular Properties

Compound Name1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole
PubChem CID137360584
Molecular FormulaC27H18F6N2S2
Molecular Weight548.58 g/mol
Exact Mass548.08
IUPAC Name1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole
SMILESFC(F)(F)Sc1ccc(/C=C/c2cc(/C=C/c3ccc(SC(F)(F)F)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H18F6N2S2/c28-26(29,30)36-24-14-8-19(9-15-24)6-12-21-18-23(35(34-21)22-4-2-1-3-5-22)13-7-20-10-16-25(17-11-20)37-27(31,32)33/h1-18H/b12-6+,13-7+
InChIKeyQASVCNLKSXEAHH-PWHKKFIBSA-N
XLogP9.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole?
The IUPAC name of 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole (CID 137360584) is 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole.
What is the SMILES notation for 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole?
The canonical SMILES for 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole is FC(F)(F)Sc1ccc(/C=C/c2cc(/C=C/c3ccc(SC(F)(F)F)cc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole?
The InChIKey is QASVCNLKSXEAHH-PWHKKFIBSA-N. The full InChI is InChI=1S/C27H18F6N2S2/c28-26(29,30)36-24-14-8-19(9-15-24)6-12-21-18-23(35(34-21)22-4-2-1-3-5-22)13-7-20-10-16-25(17-11-20)37-27(31,32)33/h1-18H/b12-6+,13-7+.
What are the key properties of 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole?
1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole has a molecular weight of 548.58 g/mol, XLogP of 9.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,5-bis[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]pyrazole is sourced from PubChem (CID 137360584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).