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

About 1-[1-[3-[4-(5-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 174358767) has the molecular formula C20H24F3N7O3S and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[1-[3-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name	1-[1-[3-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
PubChem CID	174358767
Molecular Formula	C20H24F3N7O3S
Molecular Weight	499.52 g/mol
Exact Mass	499.16
IUPAC Name	1-[1-[3-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
SMILES	Cc1cnc(N2CCN(C(=O)CCOCC(C)n3nc(C(F)(F)F)c4c(=O)[nH]ncc43)CC2)s1
InChI	InChI=1S/C20H24F3N7O3S/c1-12(30-14-10-25-26-18(32)16(14)17(27-30)20(21,22)23)11-33-8-3-15(31)28-4-6-29(7-5-28)19-24-9-13(2)34-19/h9-10,12H,3-8,11H2,1-2H3,(H,26,32)
InChIKey	IZVYWSCFWXCILV-UHFFFAOYSA-N
XLogP	2.22
TPSA	109.24 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(5-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 174358767) is 1-[1-[3-[4-(5-methyl-1,3-thiazol-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-methyl-1,3-thiazol-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-methyl-1,3-thiazol-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)s1.

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

The InChIKey is IZVYWSCFWXCILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O3S/c1-12(30-14-10-25-26-18(32)16(14)17(27-30)20(21,22)23)11-33-8-3-15(31)28-4-6-29(7-5-28)19-24-9-13(2)34-19/h9-10,12H,3-8,11H2,1-2H3,(H,26,32).

What are the key properties of 1-[1-[3-[4-(5-methyl-1,3-thiazol-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-methyl-1,3-thiazol-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 499.52 g/mol, XLogP of 2.22, 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-methyl-1,3-thiazol-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 174358767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).