3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole

C15H20F3N5O — CID 95308267

IUPAC3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(C(C)(C)C)no1)N1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C15H20F3N5O/c1-8(12-19-13(22-24-12)14(2,3)4)23-6-5-10-9(7-23)11(21-20-10)15(16,17)18/h8H,5-7H2,1-4H3,(H,20,21)/t8-/m0/s1
InChIKeyIIMJZQYVNBVDKD-QMMMGPOBSA-N
MW343.35 g/mol
LogP3.23
Rot. Bonds2

About 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 95308267) has the molecular formula C15H20F3N5O and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole
PubChem CID95308267
Molecular FormulaC15H20F3N5O
Molecular Weight343.35 g/mol
Exact Mass343.16
IUPAC Name3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(C(C)(C)C)no1)N1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C15H20F3N5O/c1-8(12-19-13(22-24-12)14(2,3)4)23-6-5-10-9(7-23)11(21-20-10)15(16,17)18/h8H,5-7H2,1-4H3,(H,20,21)/t8-/m0/s1
InChIKeyIIMJZQYVNBVDKD-QMMMGPOBSA-N
XLogP3.23
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole (CID 95308267) is 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole is C[C@@H](c1nc(C(C)(C)C)no1)N1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is IIMJZQYVNBVDKD-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H20F3N5O/c1-8(12-19-13(22-24-12)14(2,3)4)23-6-5-10-9(7-23)11(21-20-10)15(16,17)18/h8H,5-7H2,1-4H3,(H,20,21)/t8-/m0/s1.
What are the key properties of 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 343.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(1S)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95308267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).