3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C14H15N5O2S — CID 86803617

IUPAC3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCc1cc(C)n2ncc(-c3noc(C4(O)CCSC4)n3)c2n1
InChIInChI=1S/C14H15N5O2S/c1-8-5-9(2)19-12(16-8)10(6-15-19)11-17-13(21-18-11)14(20)3-4-22-7-14/h5-6,20H,3-4,7H2,1-2H3
InChIKeyXLMYUKHRSMJSPV-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.72
Rot. Bonds2

About 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 86803617) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID86803617
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCc1cc(C)n2ncc(-c3noc(C4(O)CCSC4)n3)c2n1
InChIInChI=1S/C14H15N5O2S/c1-8-5-9(2)19-12(16-8)10(6-15-19)11-17-13(21-18-11)14(20)3-4-22-7-14/h5-6,20H,3-4,7H2,1-2H3
InChIKeyXLMYUKHRSMJSPV-UHFFFAOYSA-N
XLogP1.72
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 86803617) is 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is Cc1cc(C)n2ncc(-c3noc(C4(O)CCSC4)n3)c2n1.
What is the InChIKey of 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is XLMYUKHRSMJSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-8-5-9(2)19-12(16-8)10(6-15-19)11-17-13(21-18-11)14(20)3-4-22-7-14/h5-6,20H,3-4,7H2,1-2H3.
What are the key properties of 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 317.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 86803617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).