1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

C21H22F6N8O3 — CID 165392551

About 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392551) has the molecular formula C21H22F6N8O3 and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 165392551
• Molecular Formula: C21H22F6N8O3
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.17
• IUPAC Name: 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: CC1CN(C(=O)CCOCCn2nc(C(F)(F)F)c3c(=O)[nH]ncc32)CCN1c1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H22F6N8O3/c1-12-11-33(3-4-34(12)19-28-8-13(9-29-19)20(22,23)24)15(36)2-6-38-7-5-35-14-10-30-31-18(37)16(14)17(32-35)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,31,37)
• InChIKey: GTXXWQRFMFAJIN-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The IUPAC name of 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392551) is 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is CC1CN(C(=O)CCOCCn2nc(C(F)(F)F)c3c(=O)[nH]ncc32)CCN1c1ncc(C(F)(F)F)cn1.

What is the InChIKey of 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The InChIKey is GTXXWQRFMFAJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N8O3/c1-12-11-33(3-4-34(12)19-28-8-13(9-29-19)20(22,23)24)15(36)2-6-38-7-5-35-14-10-30-31-18(37)16(14)17(32-35)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,31,37).

What are the key properties of 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 548.45 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).