1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one

C19H22ClF3N8O3 — CID 174358804

About 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one

1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one (PubChem CID 174358804) has the molecular formula C19H22ClF3N8O3 and a molecular weight of 502.89 g/mol. Its IUPAC name is 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one
• PubChem CID: 174358804
• Molecular Formula: C19H22ClF3N8O3
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one
• SMILES: O=C(CCOCCn1nc(C(F)(F)F)c2c1C=NNC2O)N1CCN(c2ncc(Cl)cn2)CC1
• InChI: InChI=1S/C19H22ClF3N8O3/c20-12-9-24-18(25-10-12)30-4-2-29(3-5-30)14(32)1-7-34-8-6-31-13-11-26-27-17(33)15(13)16(28-31)19(21,22)23/h9-11,17,27,33H,1-8H2
• InChIKey: BJXCAZXWEDTRKO-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 121.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one?

The IUPAC name of 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one (CID 174358804) is 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one.

What is the SMILES notation for 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one?

The canonical SMILES for 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one is O=C(CCOCCn1nc(C(F)(F)F)c2c1C=NNC2O)N1CCN(c2ncc(Cl)cn2)CC1.

What is the InChIKey of 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one?

The InChIKey is BJXCAZXWEDTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N8O3/c20-12-9-24-18(25-10-12)30-4-2-29(3-5-30)14(32)1-7-34-8-6-31-13-11-26-27-17(33)15(13)16(28-31)19(21,22)23/h9-11,17,27,33H,1-8H2.

What are the key properties of 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one?

1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one has a molecular weight of 502.89 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-[2-[4-hydroxy-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-d]pyridazin-1-yl]ethoxy]propan-1-one is sourced from PubChem (CID 174358804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).