3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H25F3N7O2+ — CID 171648359

About 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648359) has the molecular formula C22H25F3N7O2+ and a molecular weight of 476.48 g/mol. Its IUPAC name is 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171648359
• Molecular Formula: C22H25F3N7O2+
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.20
• IUPAC Name: 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CC=[N+](c2ncc(C3CC3)cn2)CC1
• InChI: InChI=1S/C22H24F3N7O2/c23-22(24,25)16-10-17(28-29-20(16)34)18-2-1-5-32(18)13-19(33)30-6-8-31(9-7-30)21-26-11-15(12-27-21)14-3-4-14/h8,10-12,14,18H,1-7,9,13H2/p+1
• InChIKey: FMYUMLKJAFDMDG-UHFFFAOYSA-O
• XLogP: 1.85
• TPSA: 98.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648359) is 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CC=[N+](c2ncc(C3CC3)cn2)CC1.

What is the InChIKey of 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is FMYUMLKJAFDMDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24F3N7O2/c23-22(24,25)16-10-17(28-29-20(16)34)18-2-1-5-32(18)13-19(33)30-6-8-31(9-7-30)21-26-11-15(12-27-21)14-3-4-14/h8,10-12,14,18H,1-7,9,13H2/p+1.

What are the key properties of 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 476.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[1-(5-cyclopropylpyrimidin-2-yl)-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).