5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole

C16H11F6N5O — CID 57403430

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(N3CCc4[nH]ncc4C3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F6N5O/c17-15(18,19)10-3-8(4-11(5-10)16(20,21)22)13-24-14(26-28-13)27-2-1-12-9(7-27)6-23-25-12/h3-6H,1-2,7H2,(H,23,25)
InChIKeyFGMRXSXVXNSIOT-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.06
Rot. Bonds2

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole (PubChem CID 57403430) has the molecular formula C16H11F6N5O and a molecular weight of 403.29 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole
PubChem CID57403430
Molecular FormulaC16H11F6N5O
Molecular Weight403.29 g/mol
Exact Mass403.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(N3CCc4[nH]ncc4C3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F6N5O/c17-15(18,19)10-3-8(4-11(5-10)16(20,21)22)13-24-14(26-28-13)27-2-1-12-9(7-27)6-23-25-12/h3-6H,1-2,7H2,(H,23,25)
InChIKeyFGMRXSXVXNSIOT-UHFFFAOYSA-N
XLogP4.06
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole (CID 57403430) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2nc(N3CCc4[nH]ncc4C3)no2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole?
The InChIKey is FGMRXSXVXNSIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N5O/c17-15(18,19)10-3-8(4-11(5-10)16(20,21)22)13-24-14(26-28-13)27-2-1-12-9(7-27)6-23-25-12/h3-6H,1-2,7H2,(H,23,25).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole has a molecular weight of 403.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 57403430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).