formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole

C28H33N7O4 — CID 86691206

About formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole

formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 86691206) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 86691206
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole
• SMILES: Cc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1.O=CO
• InChI: InChI=1S/C27H31N7O2.CH2O2/c1-19-16-24(31-34(19)18-20-6-9-29-25(17-20)33-12-10-28-11-13-33)27-30-26(32-36-27)23-4-2-21(3-5-23)22-7-14-35-15-8-22;2-1-3/h2-6,9,16-17,22,28H,7-8,10-15,18H2,1H3;1H,(H,2,3)
• InChIKey: AIBHIGVTVNRPLP-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 131.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole (CID 86691206) is formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1.O=CO.

What is the InChIKey of formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

The InChIKey is AIBHIGVTVNRPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2.CH2O2/c1-19-16-24(31-34(19)18-20-6-9-29-25(17-20)33-12-10-28-11-13-33)27-30-26(32-36-27)23-4-2-21(3-5-23)22-7-14-35-15-8-22;2-1-3/h2-6,9,16-17,22,28H,7-8,10-15,18H2,1H3;1H,(H,2,3).

What are the key properties of formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole?

formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 531.62 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86691206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).