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

C20H21ClN6O — CID 120838493

IUPAC3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(C)n2ncc(-c3noc(-c4ccc5c(c4)CCNCC5)n3)c2n1.Cl
InChIInChI=1S/C20H20N6O.ClH/c1-12-9-13(2)26-19(23-12)17(11-22-26)18-24-20(27-25-18)16-4-3-14-5-7-21-8-6-15(14)10-16;/h3-4,9-11,21H,5-8H2,1-2H3;1H
InChIKeyMVVBZILBRZHQQL-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.17
Rot. Bonds2

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

3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120838493) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120838493
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1cc(C)n2ncc(-c3noc(-c4ccc5c(c4)CCNCC5)n3)c2n1.Cl
InChIInChI=1S/C20H20N6O.ClH/c1-12-9-13(2)26-19(23-12)17(11-22-26)18-24-20(27-25-18)16-4-3-14-5-7-21-8-6-15(14)10-16;/h3-4,9-11,21H,5-8H2,1-2H3;1H
InChIKeyMVVBZILBRZHQQL-UHFFFAOYSA-N
XLogP3.17
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride (CID 120838493) is 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride is Cc1cc(C)n2ncc(-c3noc(-c4ccc5c(c4)CCNCC5)n3)c2n1.Cl.
What is the InChIKey of 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is MVVBZILBRZHQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O.ClH/c1-12-9-13(2)26-19(23-12)17(11-22-26)18-24-20(27-25-18)16-4-3-14-5-7-21-8-6-15(14)10-16;/h3-4,9-11,21H,5-8H2,1-2H3;1H.
What are the key properties of 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride?
3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120838493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).