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

C19H16ClFN6O2 — CID 137018303

IUPAC3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4cc(Cl)ccc4F)no3)c2[nH]1
InChIInChI=1S/C19H16ClFN6O2/c20-11-1-2-14(21)12(7-11)17-25-19(29-26-17)13-9-23-27-15(8-16(28)24-18(13)27)10-3-5-22-6-4-10/h1-2,7-10,22H,3-6H2,(H,24,28)
InChIKeyBLSWRJCVNOZXNN-UHFFFAOYSA-N
MW414.83 g/mol
LogP3.00
Rot. Bonds3

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

3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018303) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is 3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018303
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Name3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4cc(Cl)ccc4F)no3)c2[nH]1
InChIInChI=1S/C19H16ClFN6O2/c20-11-1-2-14(21)12(7-11)17-25-19(29-26-17)13-9-23-27-15(8-16(28)24-18(13)27)10-3-5-22-6-4-10/h1-2,7-10,22H,3-6H2,(H,24,28)
InChIKeyBLSWRJCVNOZXNN-UHFFFAOYSA-N
XLogP3.00
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018303) is 3-[3-(5-chloro-2-fluorophenyl)-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-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3nc(-c4cc(Cl)ccc4F)no3)c2[nH]1.
What is the InChIKey of 3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is BLSWRJCVNOZXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c20-11-1-2-14(21)12(7-11)17-25-19(29-26-17)13-9-23-27-15(8-16(28)24-18(13)27)10-3-5-22-6-4-10/h1-2,7-10,22H,3-6H2,(H,24,28).
What are the key properties of 3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 414.83 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).