1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C19H19ClN6O — CID 120861915

IUPAC1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cnc4c(cnn4Cc4ccccc4)c3)n2)CCC1
InChIInChI=1S/C19H18N6O.ClH/c20-19(7-4-8-19)18-23-17(26-24-18)15-9-14-11-22-25(16(14)21-10-15)12-13-5-2-1-3-6-13;/h1-3,5-6,9-11H,4,7-8,12,20H2;1H
InChIKeyVDZWHQYKHRFYOD-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.29
Rot. Bonds4

About 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861915) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861915
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cnc4c(cnn4Cc4ccccc4)c3)n2)CCC1
InChIInChI=1S/C19H18N6O.ClH/c20-19(7-4-8-19)18-23-17(26-24-18)15-9-14-11-22-25(16(14)21-10-15)12-13-5-2-1-3-6-13;/h1-3,5-6,9-11H,4,7-8,12,20H2;1H
InChIKeyVDZWHQYKHRFYOD-UHFFFAOYSA-N
XLogP3.29
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864543
1-[5-(1-benzyl-5-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851448
1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867371
1-[5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862087
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864083
1-[5-[4-(phenylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862646
1-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853991
1-[5-[3-(methylsulfonylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860209
1-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851270
1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61354336
1-[5-(2-pyrazol-1-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860738

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861915) is 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3cnc4c(cnn4Cc4ccccc4)c3)n2)CCC1.
What is the InChIKey of 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is VDZWHQYKHRFYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O.ClH/c20-19(7-4-8-19)18-23-17(26-24-18)15-9-14-11-22-25(16(14)21-10-15)12-13-5-2-1-3-6-13;/h1-3,5-6,9-11H,4,7-8,12,20H2;1H.
What are the key properties of 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 382.86 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).