5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C25H25F3N6O3 — CID 58561578

IUPAC5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(OCCN2CCCC2)nc1
InChIInChI=1S/C25H25F3N6O3/c1-17-14-21(24-30-23(32-37-24)19-5-7-20(8-6-19)36-25(26,27)28)31-34(17)16-18-4-9-22(29-15-18)35-13-12-33-10-2-3-11-33/h4-9,14-15H,2-3,10-13,16H2,1H3
InChIKeyJQGIPLJDVQYUFX-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.73
Rot. Bonds9

About 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 58561578) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID58561578
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(OCCN2CCCC2)nc1
InChIInChI=1S/C25H25F3N6O3/c1-17-14-21(24-30-23(32-37-24)19-5-7-20(8-6-19)36-25(26,27)28)31-34(17)16-18-4-9-22(29-15-18)35-13-12-33-10-2-3-11-33/h4-9,14-15H,2-3,10-13,16H2,1H3
InChIKeyJQGIPLJDVQYUFX-UHFFFAOYSA-N
XLogP4.73
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 58561578) is 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(OCCN2CCCC2)nc1.
What is the InChIKey of 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is JQGIPLJDVQYUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-17-14-21(24-30-23(32-37-24)19-5-7-20(8-6-19)36-25(26,27)28)31-34(17)16-18-4-9-22(29-15-18)35-13-12-33-10-2-3-11-33/h4-9,14-15H,2-3,10-13,16H2,1H3.
What are the key properties of 5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 514.51 g/mol, XLogP of 4.73, 9 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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58561578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).