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

C19H22F3N7O3S — CID 174354123

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

3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 174354123) has the molecular formula C19H22F3N7O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 174354123
• Molecular Formula: C19H22F3N7O3S
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.15
• IUPAC Name: 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• SMILES: Cc1nn(CCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)s3)CC2)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C19H22F3N7O3S/c1-12-16-13(10-24-25-17(16)31)29(26-12)7-9-32-8-2-15(30)27-3-5-28(6-4-27)18-23-11-14(33-18)19(20,21)22/h10-11H,2-9H2,1H3,(H,25,31)
• InChIKey: RLCDGKFWQWOLDN-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 174354123) is 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

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

The canonical SMILES for 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is Cc1nn(CCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)s3)CC2)c2cn[nH]c(=O)c12.

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

The InChIKey is RLCDGKFWQWOLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O3S/c1-12-16-13(10-24-25-17(16)31)29(26-12)7-9-32-8-2-15(30)27-3-5-28(6-4-27)18-23-11-14(33-18)19(20,21)22/h10-11H,2-9H2,1H3,(H,25,31).

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

3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 485.49 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 174354123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).