(4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C20H23F3N6O — CID 135724227

About (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

(4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 135724227) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
• PubChem CID: 135724227
• Molecular Formula: C20H23F3N6O
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.19
• IUPAC Name: (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
• SMILES: CCN(CC)CCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C(F)(F)F
• InChI: InChI=1S/C20H23F3N6O/c1-4-29(5-2)9-6-13-12(3)26-15(17(13)20(21,22)23)10-14-18(27-28-19(14)30)16-11-24-7-8-25-16/h7-8,10-11,26H,4-6,9H2,1-3H3,(H,28,30)/b14-10+
• InChIKey: NUKFFWXYFRTDMP-GXDHUFHOSA-N
• XLogP: 2.93
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?

The IUPAC name of (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 135724227) is (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

What is the SMILES notation for (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?

The canonical SMILES for (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is CCN(CC)CCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C(F)(F)F.

What is the InChIKey of (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?

The InChIKey is NUKFFWXYFRTDMP-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-4-29(5-2)9-6-13-12(3)26-15(17(13)20(21,22)23)10-14-18(27-28-19(14)30)16-11-24-7-8-25-16/h7-8,10-11,26H,4-6,9H2,1-3H3,(H,28,30)/b14-10+.

What are the key properties of (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?

(4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 420.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).