4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole

C21H16F3N3O3S — CID 54317477

IUPAC4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole
SMILESCc1cc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nc2C(F)(F)F)ccc1-c1cocn1
InChIInChI=1S/C21H16F3N3O3S/c1-13-9-14(3-8-17(13)19-11-30-12-25-19)18-10-27(26-20(18)21(22,23)24)15-4-6-16(7-5-15)31(2,28)29/h3-12H,1-2H3
InChIKeySPFZDIOWIHFJJB-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.93
Rot. Bonds4

About 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole

4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole (PubChem CID 54317477) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole
PubChem CID54317477
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole
SMILESCc1cc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nc2C(F)(F)F)ccc1-c1cocn1
InChIInChI=1S/C21H16F3N3O3S/c1-13-9-14(3-8-17(13)19-11-30-12-25-19)18-10-27(26-20(18)21(22,23)24)15-4-6-16(7-5-15)31(2,28)29/h3-12H,1-2H3
InChIKeySPFZDIOWIHFJJB-UHFFFAOYSA-N
XLogP4.93
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 19085974
5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 22316649
2-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-6-methylpyridine
CID 91514197
3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 135848011
3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 118855476
1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
CID 16754440
3-(4-methylsulfonylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 166792040
2-(3,5-difluoro-4-methylphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 22998271
N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 10204836
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
CID 143007243

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole?
The IUPAC name of 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole (CID 54317477) is 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole is Cc1cc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nc2C(F)(F)F)ccc1-c1cocn1.
What is the InChIKey of 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole?
The InChIKey is SPFZDIOWIHFJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-13-9-14(3-8-17(13)19-11-30-12-25-19)18-10-27(26-20(18)21(22,23)24)15-4-6-16(7-5-15)31(2,28)29/h3-12H,1-2H3.
What are the key properties of 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole?
4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole has a molecular weight of 447.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 54317477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).