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

C20H23F3N8O3 — CID 165392737

IUPAC1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCn1ncc2c(=O)[nH]ncc21
InChIInChI=1S/C20H23F3N8O3/c1-13-12-29(19-24-8-14(9-25-19)20(21,22)23)3-4-30(13)17(32)2-6-34-7-5-31-16-11-26-28-18(33)15(16)10-27-31/h8-11,13H,2-7,12H2,1H3,(H,28,33)
InChIKeyRQZWIZLPDUHGQP-UHFFFAOYSA-N
MW480.45 g/mol
LogP1.07
Rot. Bonds7

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

1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 165392737) has the molecular formula C20H23F3N8O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID165392737
Molecular FormulaC20H23F3N8O3
Molecular Weight480.45 g/mol
Exact Mass480.18
IUPAC Name1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESCC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCn1ncc2c(=O)[nH]ncc21
InChIInChI=1S/C20H23F3N8O3/c1-13-12-29(19-24-8-14(9-25-19)20(21,22)23)3-4-30(13)17(32)2-6-34-7-5-31-16-11-26-28-18(33)15(16)10-27-31/h8-11,13H,2-7,12H2,1H3,(H,28,33)
InChIKeyRQZWIZLPDUHGQP-UHFFFAOYSA-N
XLogP1.07
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 51.07
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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Related Compounds

2-morpholin-4-yl-6-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 52233494
N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59580027
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
1-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392560
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
1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392597
1-[1-[3-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392600
1-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392614
4-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 165392615
1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 165392633
2-ethyl-3-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 165392681
2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 165392692

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 165392737) is 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is CC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCn1ncc2c(=O)[nH]ncc21.
What is the InChIKey of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is RQZWIZLPDUHGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O3/c1-13-12-29(19-24-8-14(9-25-19)20(21,22)23)3-4-30(13)17(32)2-6-34-7-5-31-16-11-26-28-18(33)15(16)10-27-31/h8-11,13H,2-7,12H2,1H3,(H,28,33).
What are the key properties of 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 480.45 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 165392737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).