5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole

C21H17F3N4O3S — CID 58538665

IUPAC5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2cc(-c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)nn2C)cc1
InChIInChI=1S/C21H17F3N4O3S/c1-13-3-5-14(6-4-13)11-16-12-18(26-28(16)2)20-25-19(27-31-20)15-7-9-17(10-8-15)32(29,30)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyYNKHGRIBMANMRR-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.33
Rot. Bonds5

About 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole

5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole (PubChem CID 58538665) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole
PubChem CID58538665
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2cc(-c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)nn2C)cc1
InChIInChI=1S/C21H17F3N4O3S/c1-13-3-5-14(6-4-13)11-16-12-18(26-28(16)2)20-25-19(27-31-20)15-7-9-17(10-8-15)32(29,30)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyYNKHGRIBMANMRR-UHFFFAOYSA-N
XLogP4.33
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 50833984
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CID 50833985
CID 50833985
CID 50834014
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CID 53018579
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CID 53018615
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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole (CID 58538665) is 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole is Cc1ccc(Cc2cc(-c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)nn2C)cc1.
What is the InChIKey of 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YNKHGRIBMANMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-13-3-5-14(6-4-13)11-16-12-18(26-28(16)2)20-25-19(27-31-20)15-7-9-17(10-8-15)32(29,30)21(22,23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 462.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-5-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).