5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole

C20H16F3N3O3S2 — CID 68656063

IUPAC5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(Cn2nc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)cc2C(F)(F)F)no1
InChIInChI=1S/C20H16F3N3O3S2/c1-12-8-14(25-29-12)11-26-19(20(21,22)23)10-16(24-26)18-7-6-17(30-18)13-4-3-5-15(9-13)31(2,27)28/h3-10H,11H2,1-2H3
InChIKeyGUXLCLBHHUBEML-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.05
Rot. Bonds5

About 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole

5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole (PubChem CID 68656063) has the molecular formula C20H16F3N3O3S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole
PubChem CID68656063
Molecular FormulaC20H16F3N3O3S2
Molecular Weight467.49 g/mol
Exact Mass467.06
IUPAC Name5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(Cn2nc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)cc2C(F)(F)F)no1
InChIInChI=1S/C20H16F3N3O3S2/c1-12-8-14(25-29-12)11-26-19(20(21,22)23)10-16(24-26)18-7-6-17(30-18)13-4-3-5-15(9-13)31(2,27)28/h3-10H,11H2,1-2H3
InChIKeyGUXLCLBHHUBEML-UHFFFAOYSA-N
XLogP5.05
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91453208
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 141164267
1-(2-bromophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656338
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68656654
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
CID 174549115
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479723
1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
CID 68656865
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
CID 68656182
4-[2-[3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]ethyl]morpholine
CID 59632765
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 59633327

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole (CID 68656063) is 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole is Cc1cc(Cn2nc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)cc2C(F)(F)F)no1.
What is the InChIKey of 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is GUXLCLBHHUBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S2/c1-12-8-14(25-29-12)11-26-19(20(21,22)23)10-16(24-26)18-7-6-17(30-18)13-4-3-5-15(9-13)31(2,27)28/h3-10H,11H2,1-2H3.
What are the key properties of 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole?
5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 467.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 68656063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).