5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole

C23H22F3N5OS — CID 58538762

About 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole

5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 58538762) has the molecular formula C23H22F3N5OS and a molecular weight of 473.50 g/mol. Its IUPAC name is 5-[5-methyl-1-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 58538762
• Molecular Formula: C23H22F3N5OS
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.15
• IUPAC Name: 5-[5-methyl-1-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole
• SMILES: CC1=CC(=NN1CC2=CN=C(C=C2)SC)C3=NC(=NO3)C4=CC=C(C=C4)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C23H22F3N5OS/c1-14-11-18(29-31(14)13-15-5-10-19(33-4)27-12-15)21-28-20(30-32-21)16-6-8-17(9-7-16)22(2,3)23(24,25)26/h5-12H,13H2,1-4H3
• InChIKey: RIVXTCVZZFFPEN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 94.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: 646

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole (CID 58538762) is 5-[5-methyl-1-[(6-methylsulfanyl-3-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole is CC1=CC(=NN1CC2=CN=C(C=C2)SC)C3=NC(=NO3)C4=CC=C(C=C4)C(C)(C)C(F)(F)F.

What is the InChIKey of 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

The InChIKey is RIVXTCVZZFFPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-14-11-18(29-31(14)13-15-5-10-19(33-4)27-12-15)21-28-20(30-32-21)16-6-8-17(9-7-16)22(2,3)23(24,25)26/h5-12H,13H2,1-4H3.

What are the key properties of 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole?

5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 473.50 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-Methyl-1-[(6-methylsulfanylpyridin-3-yl)methyl]pyrazol-3-yl]-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).