5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C25H20F3N5O2S — CID 58538623

IUPAC5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(CCc2cccs2)c1
InChIInChI=1S/C25H20F3N5O2S/c1-16-13-22(24-30-23(32-35-24)18-4-7-20(8-5-18)34-25(26,27)28)31-33(16)15-17-10-11-29-19(14-17)6-9-21-3-2-12-36-21/h2-5,7-8,10-14H,6,9,15H2,1H3
InChIKeyJDISOLSBQOWKFZ-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.10
Rot. Bonds8

About 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 58538623) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID58538623
Molecular FormulaC25H20F3N5O2S
Molecular Weight511.53 g/mol
Exact Mass511.13
IUPAC Name5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(CCc2cccs2)c1
InChIInChI=1S/C25H20F3N5O2S/c1-16-13-22(24-30-23(32-35-24)18-4-7-20(8-5-18)34-25(26,27)28)31-33(16)15-17-10-11-29-19(14-17)6-9-21-3-2-12-36-21/h2-5,7-8,10-14H,6,9,15H2,1H3
InChIKeyJDISOLSBQOWKFZ-UHFFFAOYSA-N
XLogP6.10
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 58538623) is 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(CCc2cccs2)c1.
What is the InChIKey of 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is JDISOLSBQOWKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c1-16-13-22(24-30-23(32-35-24)18-4-7-20(8-5-18)34-25(26,27)28)31-33(16)15-17-10-11-29-19(14-17)6-9-21-3-2-12-36-21/h2-5,7-8,10-14H,6,9,15H2,1H3.
What are the key properties of 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 511.53 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[[2-(2-thiophen-2-ylethyl)-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).