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

C21H25F3N8O3 — CID 165392600

IUPAC1-[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
SMILESCc1cnc(N2CCN(C(=O)CCOCC(C)n3nc(C(F)(F)F)c4c(=O)[nH]ncc43)CC2)nc1
InChIInChI=1S/C21H25F3N8O3/c1-13-9-25-20(26-10-13)31-6-4-30(5-7-31)16(33)3-8-35-12-14(2)32-15-11-27-28-19(34)17(15)18(29-32)21(22,23)24/h9-11,14H,3-8,12H2,1-2H3,(H,28,34)
InChIKeySHKKNVZOSMIHPL-UHFFFAOYSA-N
MW494.48 g/mol
LogP1.55
Rot. Bonds7

About 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

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 (PubChem CID 165392600) has the molecular formula C21H25F3N8O3 and a molecular weight of 494.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165392600
Molecular FormulaC21H25F3N8O3
Molecular Weight494.48 g/mol
Exact Mass494.20
IUPAC Name1-[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
SMILESCc1cnc(N2CCN(C(=O)CCOCC(C)n3nc(C(F)(F)F)c4c(=O)[nH]ncc43)CC2)nc1
InChIInChI=1S/C21H25F3N8O3/c1-13-9-25-20(26-10-13)31-6-4-30(5-7-31)16(33)3-8-35-12-14(2)32-15-11-27-28-19(34)17(15)18(29-32)21(22,23)24/h9-11,14H,3-8,12H2,1-2H3,(H,28,34)
InChIKeySHKKNVZOSMIHPL-UHFFFAOYSA-N
XLogP1.55
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 51.55
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(N2CCN(C(=O)CCOCC(C)n3nc(C(F)(F)F)c4c(=O)[nH]ncc43)CC2)nc1.
What is the InChIKey of 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?
The InChIKey is SHKKNVZOSMIHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O3/c1-13-9-25-20(26-10-13)31-6-4-30(5-7-31)16(33)3-8-35-12-14(2)32-15-11-27-28-19(34)17(15)18(29-32)21(22,23)24/h9-11,14H,3-8,12H2,1-2H3,(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 494.48 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165392600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).