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

C17H19F3N6O2 — CID 137018727

IUPAC7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(CCCC(F)(F)F)no3)c2[nH]1
InChIInChI=1S/C17H19F3N6O2/c18-17(19,20)5-1-2-13-23-16(28-25-13)11-9-22-26-12(8-14(27)24-15(11)26)10-3-6-21-7-4-10/h8-10,21H,1-7H2,(H,24,27)
InChIKeyBMBCYKCOLSQSBM-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.42
Rot. Bonds5

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

7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018727) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018727
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(CCCC(F)(F)F)no3)c2[nH]1
InChIInChI=1S/C17H19F3N6O2/c18-17(19,20)5-1-2-13-23-16(28-25-13)11-9-22-26-12(8-14(27)24-15(11)26)10-3-6-21-7-4-10/h8-10,21H,1-7H2,(H,24,27)
InChIKeyBMBCYKCOLSQSBM-UHFFFAOYSA-N
XLogP2.42
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018727) is 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3nc(CCCC(F)(F)F)no3)c2[nH]1.
What is the InChIKey of 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is BMBCYKCOLSQSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2/c18-17(19,20)5-1-2-13-23-16(28-25-13)11-9-22-26-12(8-14(27)24-15(11)26)10-3-6-21-7-4-10/h8-10,21H,1-7H2,(H,24,27).
What are the key properties of 7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
7-piperidin-4-yl-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 396.37 g/mol, XLogP of 2.42, 5 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-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).