5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole

C24H18BrF3N2S2 — CID 3711956

IUPAC5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole
SMILESCn1nc(-c2ccccc2)c(CSc2cccc(C(F)(F)F)c2)c1Sc1ccc(Br)cc1
InChIInChI=1S/C24H18BrF3N2S2/c1-30-23(32-19-12-10-18(25)11-13-19)21(22(29-30)16-6-3-2-4-7-16)15-31-20-9-5-8-17(14-20)24(26,27)28/h2-14H,15H2,1H3
InChIKeyIUYLRWGOZIULPE-UHFFFAOYSA-N
MW535.45 g/mol
LogP8.31
Rot. Bonds6

About 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole

5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole (PubChem CID 3711956) has the molecular formula C24H18BrF3N2S2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole
PubChem CID3711956
Molecular FormulaC24H18BrF3N2S2
Molecular Weight535.45 g/mol
Exact Mass534.00
IUPAC Name5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole
SMILESCn1nc(-c2ccccc2)c(CSc2cccc(C(F)(F)F)c2)c1Sc1ccc(Br)cc1
InChIInChI=1S/C24H18BrF3N2S2/c1-30-23(32-19-12-10-18(25)11-13-19)21(22(29-30)16-6-3-2-4-7-16)15-31-20-9-5-8-17(14-20)24(26,27)28/h2-14H,15H2,1H3
InChIKeyIUYLRWGOZIULPE-UHFFFAOYSA-N
XLogP8.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole?
The IUPAC name of 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole (CID 3711956) is 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole.
What is the SMILES notation for 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole?
The canonical SMILES for 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole is Cn1nc(-c2ccccc2)c(CSc2cccc(C(F)(F)F)c2)c1Sc1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole?
The InChIKey is IUYLRWGOZIULPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrF3N2S2/c1-30-23(32-19-12-10-18(25)11-13-19)21(22(29-30)16-6-3-2-4-7-16)15-31-20-9-5-8-17(14-20)24(26,27)28/h2-14H,15H2,1H3.
What are the key properties of 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole?
5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole has a molecular weight of 535.45 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrazole is sourced from PubChem (CID 3711956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).