1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one

C26H28ClN9O — CID 155767306

About 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one

1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (PubChem CID 155767306) has the molecular formula C26H28ClN9O and a molecular weight of 518.03 g/mol. Its IUPAC name is 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
• PubChem CID: 155767306
• Molecular Formula: C26H28ClN9O
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
• SMILES: [C-]#[N+]c1cccc(CN2CCN(C(=O)CCc3c(C)nn(-c4ccc5nnc(C)n5n4)c3C)CC2)c1Cl
• InChI: InChI=1S/C26H28ClN9O/c1-17-21(18(2)35(31-17)24-10-9-23-30-29-19(3)36(23)32-24)8-11-25(37)34-14-12-33(13-15-34)16-20-6-5-7-22(28-4)26(20)27/h5-7,9-10H,8,11-16H2,1-3H3
• InChIKey: LIHPVUMANPHRAH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 88.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

The IUPAC name of 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (CID 155767306) is 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one.

What is the SMILES notation for 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

The canonical SMILES for 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one is [C-]#[N+]c1cccc(CN2CCN(C(=O)CCc3c(C)nn(-c4ccc5nnc(C)n5n4)c3C)CC2)c1Cl.

What is the InChIKey of 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

The InChIKey is LIHPVUMANPHRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN9O/c1-17-21(18(2)35(31-17)24-10-9-23-30-29-19(3)36(23)32-24)8-11-25(37)34-14-12-33(13-15-34)16-20-6-5-7-22(28-4)26(20)27/h5-7,9-10H,8,11-16H2,1-3H3.

What are the key properties of 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?

1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one has a molecular weight of 518.03 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 155767306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).