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

C21H19F3N6O3 — CID 137018638

IUPAC7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4ccc(OC(F)(F)F)cc4)o3)c2[nH]1
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)33-14-3-1-12(2-4-14)9-18-28-29-20(32-18)15-11-26-30-16(10-17(31)27-19(15)30)13-5-7-25-8-6-13/h1-4,10-11,13,25H,5-9H2,(H,27,31)
InChIKeyYPIUBJLGSUXUJR-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.03
Rot. Bonds5

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

7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018638) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018638
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4ccc(OC(F)(F)F)cc4)o3)c2[nH]1
InChIInChI=1S/C21H19F3N6O3/c22-21(23,24)33-14-3-1-12(2-4-14)9-18-28-29-20(32-18)15-11-26-30-16(10-17(31)27-19(15)30)13-5-7-25-8-6-13/h1-4,10-11,13,25H,5-9H2,(H,27,31)
InChIKeyYPIUBJLGSUXUJR-UHFFFAOYSA-N
XLogP3.03
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018638) is 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4ccc(OC(F)(F)F)cc4)o3)c2[nH]1.
What is the InChIKey of 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is YPIUBJLGSUXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c22-21(23,24)33-14-3-1-12(2-4-14)9-18-28-29-20(32-18)15-11-26-30-16(10-17(31)27-19(15)30)13-5-7-25-8-6-13/h1-4,10-11,13,25H,5-9H2,(H,27,31).
What are the key properties of 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 460.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-4-yl-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).