5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one

C12H8F6N2OS — CID 10736048

IUPAC5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H8F6N2OS/c13-11(14,15)9-8(10(21)20-19-9)5-6-1-3-7(4-2-6)22-12(16,17)18/h1-4H,5H2,(H2,19,20,21)
InChIKeyRQFSNZJHBWPCRR-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.92
Rot. Bonds3

About 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one

5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 10736048) has the molecular formula C12H8F6N2OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
PubChem CID10736048
Molecular FormulaC12H8F6N2OS
Molecular Weight342.26 g/mol
Exact Mass342.03
IUPAC Name5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H8F6N2OS/c13-11(14,15)9-8(10(21)20-19-9)5-6-1-3-7(4-2-6)22-12(16,17)18/h1-4H,5H2,(H2,19,20,21)
InChIKeyRQFSNZJHBWPCRR-UHFFFAOYSA-N
XLogP3.92
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one (CID 10736048) is 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is RQFSNZJHBWPCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2OS/c13-11(14,15)9-8(10(21)20-19-9)5-6-1-3-7(4-2-6)22-12(16,17)18/h1-4H,5H2,(H2,19,20,21).
What are the key properties of 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 342.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10736048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).