5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole

C31H37N7O2 — CID 67377850

About 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole

5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 67377850) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 67377850
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole
• SMILES: Cc1cc(-c2noc(-c3cc(C)n(Cc4ccnc(N5CCN(C6CC6)CC5)c4)n3)n2)ccc1C1CCOCC1
• InChI: InChI=1S/C31H37N7O2/c1-21-17-25(3-6-27(21)24-8-15-39-16-9-24)30-33-31(40-35-30)28-18-22(2)38(34-28)20-23-7-10-32-29(19-23)37-13-11-36(12-14-37)26-4-5-26/h3,6-7,10,17-19,24,26H,4-5,8-9,11-16,20H2,1-2H3
• InChIKey: NCYUBOHUDGPYHN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 85.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole (CID 67377850) is 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2noc(-c3cc(C)n(Cc4ccnc(N5CCN(C6CC6)CC5)c4)n3)n2)ccc1C1CCOCC1.

What is the InChIKey of 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

The InChIKey is NCYUBOHUDGPYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-21-17-25(3-6-27(21)24-8-15-39-16-9-24)30-33-31(40-35-30)28-18-22(2)38(34-28)20-23-7-10-32-29(19-23)37-13-11-36(12-14-37)26-4-5-26/h3,6-7,10,17-19,24,26H,4-5,8-9,11-16,20H2,1-2H3.

What are the key properties of 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 539.68 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67377850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).