[4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride

C20H26ClN5O2 — CID 120955818

About [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride

[4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride (PubChem CID 120955818) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
• PubChem CID: 120955818
• Molecular Formula: C20H26ClN5O2
• Molecular Weight: 403.91 g/mol
• Exact Mass: 403.18
• IUPAC Name: [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
• SMILES: Cc1cc(C)n(Cc2cccc(-c3noc(C4(CN)CCOCC4)n3)c2)n1.Cl
• InChI: InChI=1S/C20H25N5O2.ClH/c1-14-10-15(2)25(23-14)12-16-4-3-5-17(11-16)18-22-19(27-24-18)20(13-21)6-8-26-9-7-20;/h3-5,10-11H,6-9,12-13,21H2,1-2H3;1H
• InChIKey: RSXHTUZFSZJFPD-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 91.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.91
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?

The IUPAC name of [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride (CID 120955818) is [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride.

What is the SMILES notation for [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?

The canonical SMILES for [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride is Cc1cc(C)n(Cc2cccc(-c3noc(C4(CN)CCOCC4)n3)c2)n1.Cl.

What is the InChIKey of [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?

The InChIKey is RSXHTUZFSZJFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.ClH/c1-14-10-15(2)25(23-14)12-16-4-3-5-17(11-16)18-22-19(27-24-18)20(13-21)6-8-26-9-7-20;/h3-5,10-11H,6-9,12-13,21H2,1-2H3;1H.

What are the key properties of [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?

[4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 120955818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).