1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

C21H22F6N8O3 — CID 165392595

IUPAC1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
SMILESCC(CCOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
InChIInChI=1S/C21H22F6N8O3/c1-12(35-14-10-30-31-18(37)16(14)17(32-35)21(25,26)27)2-7-38-11-15(36)33-3-5-34(6-4-33)19-28-8-13(9-29-19)20(22,23)24/h8-10,12H,2-7,11H2,1H3,(H,31,37)
InChIKeyJVEDGVSWDVPUHT-UHFFFAOYSA-N
MW548.45 g/mol
LogP2.26
Rot. Bonds7

About 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one

1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392595) has the molecular formula C21H22F6N8O3 and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
PubChem CID165392595
Molecular FormulaC21H22F6N8O3
Molecular Weight548.45 g/mol
Exact Mass548.17
IUPAC Name1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
SMILESCC(CCOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21
InChIInChI=1S/C21H22F6N8O3/c1-12(35-14-10-30-31-18(37)16(14)17(32-35)21(25,26)27)2-7-38-11-15(36)33-3-5-34(6-4-33)19-28-8-13(9-29-19)20(22,23)24/h8-10,12H,2-7,11H2,1H3,(H,31,37)
InChIKeyJVEDGVSWDVPUHT-UHFFFAOYSA-N
XLogP2.26
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?
The IUPAC name of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392595) is 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is CC(CCOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1nc(C(F)(F)F)c2c(=O)[nH]ncc21.
What is the InChIKey of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?
The InChIKey is JVEDGVSWDVPUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N8O3/c1-12(35-14-10-30-31-18(37)16(14)17(32-35)21(25,26)27)2-7-38-11-15(36)33-3-5-34(6-4-33)19-28-8-13(9-29-19)20(22,23)24/h8-10,12H,2-7,11H2,1H3,(H,31,37).
What are the key properties of 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one?
1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 548.45 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]butan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).