5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride

C14H15ClF2N6O — CID 120838409

IUPAC5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(C)n2ncc(-c3noc(C4CC(F)(F)CN4)n3)c2n1.Cl
InChIInChI=1S/C14H14F2N6O.ClH/c1-7-3-8(2)22-12(19-7)9(5-18-22)11-20-13(23-21-11)10-4-14(15,16)6-17-10;/h3,5,10,17H,4,6H2,1-2H3;1H
InChIKeyYYTOEHPQKDNMAA-UHFFFAOYSA-N
MW356.76 g/mol
LogP2.49
Rot. Bonds2

About 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride

5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120838409) has the molecular formula C14H15ClF2N6O and a molecular weight of 356.76 g/mol. Its IUPAC name is 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120838409
Molecular FormulaC14H15ClF2N6O
Molecular Weight356.76 g/mol
Exact Mass356.10
IUPAC Name5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(C)n2ncc(-c3noc(C4CC(F)(F)CN4)n3)c2n1.Cl
InChIInChI=1S/C14H14F2N6O.ClH/c1-7-3-8(2)22-12(19-7)9(5-18-22)11-20-13(23-21-11)10-4-14(15,16)6-17-10;/h3,5,10,17H,4,6H2,1-2H3;1H
InChIKeyYYTOEHPQKDNMAA-UHFFFAOYSA-N
XLogP2.49
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride (CID 120838409) is 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride is Cc1cc(C)n2ncc(-c3noc(C4CC(F)(F)CN4)n3)c2n1.Cl.
What is the InChIKey of 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is YYTOEHPQKDNMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N6O.ClH/c1-7-3-8(2)22-12(19-7)9(5-18-22)11-20-13(23-21-11)10-4-14(15,16)6-17-10;/h3,5,10,17H,4,6H2,1-2H3;1H.
What are the key properties of 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride?
5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 356.76 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoropyrrolidin-2-yl)-3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120838409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).