3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one

C22H24F3N9O3 — CID 174354341

About 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one

3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 174354341) has the molecular formula C22H24F3N9O3 and a molecular weight of 519.49 g/mol. Its IUPAC name is 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 174354341
• Molecular Formula: C22H24F3N9O3
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.20
• IUPAC Name: 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
• SMILES: Cc1nn(CC(=O)N2CCC(C(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C22H24F3N9O3/c1-13-18-16(10-28-29-19(18)36)34(30-13)12-17(35)33-3-2-14(11-33)20(37)31-4-6-32(7-5-31)21-26-8-15(9-27-21)22(23,24)25/h8-10,14H,2-7,11-12H2,1H3,(H,29,36)
• InChIKey: AUHYKKBQJWGNOS-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 133.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 174354341) is 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

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

The canonical SMILES for 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is Cc1nn(CC(=O)N2CCC(C(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2)c2cn[nH]c(=O)c12.

What is the InChIKey of 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?

The InChIKey is AUHYKKBQJWGNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N9O3/c1-13-18-16(10-28-29-19(18)36)34(30-13)12-17(35)33-3-2-14(11-33)20(37)31-4-6-32(7-5-31)21-26-8-15(9-27-21)22(23,24)25/h8-10,14H,2-7,11-12H2,1H3,(H,29,36).

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

3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 519.49 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 174354341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).