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

C21H19F3N6O2 — CID 137018287

IUPAC3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N6O2/c1-11-2-3-13(15(8-11)21(22,23)24)18-28-20(32-29-18)14-10-26-30-16(9-17(31)27-19(14)30)12-4-6-25-7-5-12/h2-3,8-10,12,25H,4-7H2,1H3,(H,27,31)
InChIKeyLYTLLDWQMFQALD-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.53
Rot. Bonds3

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

3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018287) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018287
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N6O2/c1-11-2-3-13(15(8-11)21(22,23)24)18-28-20(32-29-18)14-10-26-30-16(9-17(31)27-19(14)30)12-4-6-25-7-5-12/h2-3,8-10,12,25H,4-7H2,1H3,(H,27,31)
InChIKeyLYTLLDWQMFQALD-UHFFFAOYSA-N
XLogP3.53
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018287) is 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is Cc1ccc(-c2noc(-c3cnn4c(C5CCNCC5)cc(=O)[nH]c34)n2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is LYTLLDWQMFQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-11-2-3-13(15(8-11)21(22,23)24)18-28-20(32-29-18)14-10-26-30-16(9-17(31)27-19(14)30)12-4-6-25-7-5-12/h2-3,8-10,12,25H,4-7H2,1H3,(H,27,31).
What are the key properties of 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 444.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).