3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride

C20H23Cl2N7O — CID 154895537

IUPAC3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride
SMILESCl.Cl.c1ccc(Cc2noc(CCn3ccnc3-c3cc4n(n3)CCNC4)n2)cc1
InChIInChI=1S/C20H21N7O.2ClH/c1-2-4-15(5-3-1)12-18-23-19(28-25-18)6-9-26-10-8-22-20(26)17-13-16-14-21-7-11-27(16)24-17;;/h1-5,8,10,13,21H,6-7,9,11-12,14H2;2*1H
InChIKeyVQUCVRSVVQZSFQ-UHFFFAOYSA-N
MW448.36 g/mol
LogP2.91
Rot. Bonds6

About 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride

3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride (PubChem CID 154895537) has the molecular formula C20H23Cl2N7O and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride.

Molecular Properties

Compound Name3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride
PubChem CID154895537
Molecular FormulaC20H23Cl2N7O
Molecular Weight448.36 g/mol
Exact Mass447.13
IUPAC Name3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride
SMILESCl.Cl.c1ccc(Cc2noc(CCn3ccnc3-c3cc4n(n3)CCNC4)n2)cc1
InChIInChI=1S/C20H21N7O.2ClH/c1-2-4-15(5-3-1)12-18-23-19(28-25-18)6-9-26-10-8-22-20(26)17-13-16-14-21-7-11-27(16)24-17;;/h1-5,8,10,13,21H,6-7,9,11-12,14H2;2*1H
InChIKeyVQUCVRSVVQZSFQ-UHFFFAOYSA-N
XLogP2.91
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride?
The IUPAC name of 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride (CID 154895537) is 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride.
What is the SMILES notation for 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride?
The canonical SMILES for 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride is Cl.Cl.c1ccc(Cc2noc(CCn3ccnc3-c3cc4n(n3)CCNC4)n2)cc1.
What is the InChIKey of 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride?
The InChIKey is VQUCVRSVVQZSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O.2ClH/c1-2-4-15(5-3-1)12-18-23-19(28-25-18)6-9-26-10-8-22-20(26)17-13-16-14-21-7-11-27(16)24-17;;/h1-5,8,10,13,21H,6-7,9,11-12,14H2;2*1H.
What are the key properties of 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride?
3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride has a molecular weight of 448.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]ethyl]-1,2,4-oxadiazole;dihydrochloride is sourced from PubChem (CID 154895537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).