1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

C19H21F6N9O3 — CID 165392903

About 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392903) has the molecular formula C19H21F6N9O3 and a molecular weight of 537.43 g/mol. Its IUPAC name is 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• PubChem CID: 165392903
• Molecular Formula: C19H21F6N9O3
• Molecular Weight: 537.43 g/mol
• Exact Mass: 537.17
• IUPAC Name: 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
• SMILES: CC(COCCC(=O)N1CCN(c2n[nH]c(C(F)(F)F)n2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C19H21F6N9O3/c1-10(34-11-8-26-28-15(36)13(11)14(31-34)18(20,21)22)9-37-7-2-12(35)32-3-5-33(6-4-32)17-27-16(29-30-17)19(23,24)25/h8,10H,2-7,9H2,1H3,(H,28,36)(H,27,29,30)
• InChIKey: ZFWXRMZIXORQLK-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 137.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
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-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The IUPAC name of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392903) is 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

What is the SMILES notation for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The canonical SMILES for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is CC(COCCC(=O)N1CCN(c2n[nH]c(C(F)(F)F)n2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.

What is the InChIKey of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

The InChIKey is ZFWXRMZIXORQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N9O3/c1-10(34-11-8-26-28-15(36)13(11)14(31-34)18(20,21)22)9-37-7-2-12(35)32-3-5-33(6-4-32)17-27-16(29-30-17)19(23,24)25/h8,10H,2-7,9H2,1H3,(H,28,36)(H,27,29,30).

What are the key properties of 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?

1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 537.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).