3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne

C49H32N8O — CID 158975537

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne (PubChem CID 158975537) has the molecular formula C49H32N8O and a molecular weight of 748.85 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
• PubChem CID: 158975537
• Molecular Formula: C49H32N8O
• Molecular Weight: 748.85 g/mol
• Exact Mass: 748.27
• IUPAC Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C25H4.C24H28N8O/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-17-21(18(2)31(27-17)23-11-10-22-26-25-19(3)32(22)28-23)9-12-24(33)30-15-13-29(14-16-30)20-7-5-4-6-8-20/h1H,2H3;4-8,10-11H,9,12-16H2,1-3H3
• InChIKey: JOIQPAVCQXONGB-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 84.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.85
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

The IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne (CID 158975537) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne.

What is the SMILES notation for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

The canonical SMILES for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

The InChIKey is JOIQPAVCQXONGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H4.C24H28N8O/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-17-21(18(2)31(27-17)23-11-10-22-26-25-19(3)32(22)28-23)9-12-24(33)30-15-13-29(14-16-30)20-7-5-4-6-8-20/h1H,2H3;4-8,10-11H,9,12-16H2,1-3H3.

What are the key properties of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne has a molecular weight of 748.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne is sourced from PubChem (CID 158975537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).