7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

C14H13F3N6O2 — CID 137018754

IUPAC7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(C(F)(F)F)n3)c2[nH]1
InChIInChI=1S/C14H13F3N6O2/c15-14(16,17)13-21-11(22-25-13)8-6-19-23-9(5-10(24)20-12(8)23)7-1-3-18-4-2-7/h5-7,18H,1-4H2,(H,20,24)
InChIKeyKTMJILGVYKZFSM-UHFFFAOYSA-N
MW354.29 g/mol
LogP1.56
Rot. Bonds2

About 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018754) has the molecular formula C14H13F3N6O2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018754
Molecular FormulaC14H13F3N6O2
Molecular Weight354.29 g/mol
Exact Mass354.11
IUPAC Name7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(C(F)(F)F)n3)c2[nH]1
InChIInChI=1S/C14H13F3N6O2/c15-14(16,17)13-21-11(22-25-13)8-6-19-23-9(5-10(24)20-12(8)23)7-1-3-18-4-2-7/h5-7,18H,1-4H2,(H,20,24)
InChIKeyKTMJILGVYKZFSM-UHFFFAOYSA-N
XLogP1.56
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10118930, Example 388
CID 137018434
US10118930, Example 391
CID 137018475
US10118930, Example 393
CID 137018596
US10118930, Example 392
CID 137018681
US10118930, Example 192
CID 137018727
US10118930, Example 105
CID 137018264
US10118930, Example 107
CID 137018266
US10118930, Example 108
CID 137018269
US10118930, Example 262
CID 137018310
US10118930, Example 257
CID 137018314
US10118930, Example 387
CID 137018344
US10118930, Example 212
CID 137018352

Frequently Asked Questions

What is the IUPAC name of 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018754) is 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3noc(C(F)(F)F)n3)c2[nH]1.
What is the InChIKey of 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is KTMJILGVYKZFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O2/c15-14(16,17)13-21-11(22-25-13)8-6-19-23-9(5-10(24)20-12(8)23)7-1-3-18-4-2-7/h5-7,18H,1-4H2,(H,20,24).
What are the key properties of 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 354.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-4-yl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).