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

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

3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 174354245) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name	3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID	174354245
Molecular Formula	C22H26F3N7O3
Molecular Weight	493.49 g/mol
Exact Mass	493.20
IUPAC Name	3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILES	Cc1nn(C(C)COCCC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)c2cn[nH]c(=O)c12
InChI	InChI=1S/C22H26F3N7O3/c1-14(32-17-12-27-28-21(34)20(17)15(2)29-32)13-35-10-4-19(33)31-8-6-30(7-9-31)18-11-16(3-5-26-18)22(23,24)25/h3,5,11-12,14H,4,6-10,13H2,1-2H3,(H,28,34)
InChIKey	SVPIQVBJGBUCAM-UHFFFAOYSA-N
XLogP	2.16
TPSA	109.24 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 174354245) is 3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

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

The canonical SMILES for 3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is Cc1nn(C(C)COCCC(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)c2cn[nH]c(=O)c12.

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

The InChIKey is SVPIQVBJGBUCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-14(32-17-12-27-28-21(34)20(17)15(2)29-32)13-35-10-4-19(33)31-8-6-30(7-9-31)18-11-16(3-5-26-18)22(23,24)25/h3,5,11-12,14H,4,6-10,13H2,1-2H3,(H,28,34).

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

3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 493.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[1-[3-oxo-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 174354245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).