5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile

C25H29N7O2 — CID 47089438

About 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 47089438) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

• Compound Name: 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile
• PubChem CID: 47089438
• Molecular Formula: C25H29N7O2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.24
• IUPAC Name: 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile
• SMILES: Cc1nnc(N2CCN(C(=O)CCc3nc(-c4ccc(C(C)C)cc4)no3)CC2)c(C#N)c1C
• InChI: InChI=1S/C25H29N7O2/c1-16(2)19-5-7-20(8-6-19)24-27-22(34-30-24)9-10-23(33)31-11-13-32(14-12-31)25-21(15-26)17(3)18(4)28-29-25/h5-8,16H,9-14H2,1-4H3
• InChIKey: VSPPUIUZGGKQHI-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 112.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile?

The IUPAC name of 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile (CID 47089438) is 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile.

What is the SMILES notation for 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile?

The canonical SMILES for 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile is Cc1nnc(N2CCN(C(=O)CCc3nc(-c4ccc(C(C)C)cc4)no3)CC2)c(C#N)c1C.

What is the InChIKey of 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile?

The InChIKey is VSPPUIUZGGKQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16(2)19-5-7-20(8-6-19)24-27-22(34-30-24)9-10-23(33)31-11-13-32(14-12-31)25-21(15-26)17(3)18(4)28-29-25/h5-8,16H,9-14H2,1-4H3.

What are the key properties of 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile?

5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 459.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 47089438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).