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

C17H19ClF2N6O2 — CID 137251870

IUPAC3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2ncc(-c3noc(C4CC(F)(F)C4)n3)c2[nH]1
InChIInChI=1S/C17H18F2N6O2.ClH/c18-17(19)6-10(7-17)16-23-14(24-27-16)11-8-21-25-12(5-13(26)22-15(11)25)9-1-3-20-4-2-9;/h5,8-10,20H,1-4,6-7H2,(H,22,26);1H
InChIKeyMAGCUNSIVSBHBX-UHFFFAOYSA-N
MW412.83 g/mol
LogP2.47
Rot. Bonds3

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

3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (PubChem CID 137251870) has the molecular formula C17H19ClF2N6O2 and a molecular weight of 412.83 g/mol. Its IUPAC name is 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
PubChem CID137251870
Molecular FormulaC17H19ClF2N6O2
Molecular Weight412.83 g/mol
Exact Mass412.12
IUPAC Name3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2ncc(-c3noc(C4CC(F)(F)C4)n3)c2[nH]1
InChIInChI=1S/C17H18F2N6O2.ClH/c18-17(19)6-10(7-17)16-23-14(24-27-16)11-8-21-25-12(5-13(26)22-15(11)25)9-1-3-20-4-2-9;/h5,8-10,20H,1-4,6-7H2,(H,22,26);1H
InChIKeyMAGCUNSIVSBHBX-UHFFFAOYSA-N
XLogP2.47
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The IUPAC name of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (CID 137251870) is 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is Cl.O=c1cc(C2CCNCC2)n2ncc(-c3noc(C4CC(F)(F)C4)n3)c2[nH]1.
What is the InChIKey of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The InChIKey is MAGCUNSIVSBHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2.ClH/c18-17(19)6-10(7-17)16-23-14(24-27-16)11-8-21-25-12(5-13(26)22-15(11)25)9-1-3-20-4-2-9;/h5,8-10,20H,1-4,6-7H2,(H,22,26);1H.
What are the key properties of 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride has a molecular weight of 412.83 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 137251870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).