5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

C20H22ClN7O — CID 154893561

IUPAC5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(Cc2nc(Cn3ccnc3-c3cc4n(n3)CCCNC4)no2)cc1
InChIInChI=1S/C20H21N7O.ClH/c1-2-5-15(6-3-1)11-19-23-18(25-28-19)14-26-10-8-22-20(26)17-12-16-13-21-7-4-9-27(16)24-17;/h1-3,5-6,8,10,12,21H,4,7,9,11,13-14H2;1H
InChIKeyVJYSAIBQIQZGDT-UHFFFAOYSA-N
MW411.90 g/mol
LogP2.68
Rot. Bonds5

About 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 154893561) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID154893561
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(Cc2nc(Cn3ccnc3-c3cc4n(n3)CCCNC4)no2)cc1
InChIInChI=1S/C20H21N7O.ClH/c1-2-5-15(6-3-1)11-19-23-18(25-28-19)14-26-10-8-22-20(26)17-12-16-13-21-7-4-9-27(16)24-17;/h1-3,5-6,8,10,12,21H,4,7,9,11,13-14H2;1H
InChIKeyVJYSAIBQIQZGDT-UHFFFAOYSA-N
XLogP2.68
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (CID 154893561) is 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(Cc2nc(Cn3ccnc3-c3cc4n(n3)CCCNC4)no2)cc1.
What is the InChIKey of 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is VJYSAIBQIQZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O.ClH/c1-2-5-15(6-3-1)11-19-23-18(25-28-19)14-26-10-8-22-20(26)17-12-16-13-21-7-4-9-27(16)24-17;/h1-3,5-6,8,10,12,21H,4,7,9,11,13-14H2;1H.
What are the key properties of 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 411.90 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 154893561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).