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

C20H18F2N6O3 — CID 137018723

IUPAC3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(Cc4cc(F)c(O)c(F)c4)n3)c2[nH]1
InChIInChI=1S/C20H18F2N6O3/c21-13-5-10(6-14(22)18(13)30)7-17-26-19(27-31-17)12-9-24-28-15(8-16(29)25-20(12)28)11-1-3-23-4-2-11/h5-6,8-9,11,23,30H,1-4,7H2,(H,25,29)
InChIKeyXJSDLVZKNIXWML-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.11
Rot. Bonds4

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

3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018723) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018723
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3noc(Cc4cc(F)c(O)c(F)c4)n3)c2[nH]1
InChIInChI=1S/C20H18F2N6O3/c21-13-5-10(6-14(22)18(13)30)7-17-26-19(27-31-17)12-9-24-28-15(8-16(29)25-20(12)28)11-1-3-23-4-2-11/h5-6,8-9,11,23,30H,1-4,7H2,(H,25,29)
InChIKeyXJSDLVZKNIXWML-UHFFFAOYSA-N
XLogP2.11
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018723) is 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3noc(Cc4cc(F)c(O)c(F)c4)n3)c2[nH]1.
What is the InChIKey of 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is XJSDLVZKNIXWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O3/c21-13-5-10(6-14(22)18(13)30)7-17-26-19(27-31-17)12-9-24-28-15(8-16(29)25-20(12)28)11-1-3-23-4-2-11/h5-6,8-9,11,23,30H,1-4,7H2,(H,25,29).
What are the key properties of 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 428.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).