pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane

C20H17F5N4OS — CID 73213430

IUPACpentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(S(F)(F)(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C20H17F5N4OS/c1-13-3-5-15(6-4-13)12-29-14(2)11-18(27-29)20-26-19(28-30-20)16-7-9-17(10-8-16)31(21,22,23,24)25/h3-11H,12H2,1-2H3
InChIKeyQTKORTJXCFMFFF-UHFFFAOYSA-N
MW456.44 g/mol
LogP6.92
Rot. Bonds5

About pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane

pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane (PubChem CID 73213430) has the molecular formula C20H17F5N4OS and a molecular weight of 456.44 g/mol. Its IUPAC name is pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
PubChem CID73213430
Molecular FormulaC20H17F5N4OS
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Namepentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(S(F)(F)(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C20H17F5N4OS/c1-13-3-5-15(6-4-13)12-29-14(2)11-18(27-29)20-26-19(28-30-20)16-7-9-17(10-8-16)31(21,22,23,24)25/h3-11H,12H2,1-2H3
InChIKeyQTKORTJXCFMFFF-UHFFFAOYSA-N
XLogP6.92
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 59504760
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole;fluoromethane;molecular fluorine
CID 143992792
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 73212416
3-(4-tert-butylphenyl)-5-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 143992713
5-[5-methyl-1-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538583
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135
5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 173097528
5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 143992830
4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
CID 46507035
N-[4-[[3-[3-[4-(3-methoxyoxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]phenyl]acetamide
CID 59504621
3-[4-(3-methoxyoxetan-3-yl)phenyl]-5-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 143992803

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane (CID 73213430) is pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane is Cc1ccc(Cn2nc(-c3nc(-c4ccc(S(F)(F)(F)(F)F)cc4)no3)cc2C)cc1.
What is the InChIKey of pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
The InChIKey is QTKORTJXCFMFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4OS/c1-13-3-5-15(6-4-13)12-29-14(2)11-18(27-29)20-26-19(28-30-20)16-7-9-17(10-8-16)31(21,22,23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane?
pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane has a molecular weight of 456.44 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 73213430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).