3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride

C21H27ClN6O — CID 120839400

About 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride

3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120839400) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
• PubChem CID: 120839400
• Molecular Formula: C21H27ClN6O
• Molecular Weight: 414.94 g/mol
• Exact Mass: 414.19
• IUPAC Name: 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
• SMILES: Cl.c1cc(CN2CCCCC2)cc(-c2noc(-c3cc(C4CCNC4)[nH]n3)n2)c1
• InChI: InChI=1S/C21H26N6O.ClH/c1-2-9-27(10-3-1)14-15-5-4-6-16(11-15)20-23-21(28-26-20)19-12-18(24-25-19)17-7-8-22-13-17;/h4-6,11-12,17,22H,1-3,7-10,13-14H2,(H,24,25);1H
• InChIKey: TYYGFQNDVLIUCO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 82.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.94
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?

The IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride (CID 120839400) is 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride.

What is the SMILES notation for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?

The canonical SMILES for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride is Cl.c1cc(CN2CCCCC2)cc(-c2noc(-c3cc(C4CCNC4)[nH]n3)n2)c1.

What is the InChIKey of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?

The InChIKey is TYYGFQNDVLIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.ClH/c1-2-9-27(10-3-1)14-15-5-4-6-16(11-15)20-23-21(28-26-20)19-12-18(24-25-19)17-7-8-22-13-17;/h4-6,11-12,17,22H,1-3,7-10,13-14H2,(H,24,25);1H.

What are the key properties of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride?

3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120839400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).