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

C18H19F3N6O — CID 135723950

IUPAC(4E)-4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C(F)(F)F
InChIInChI=1S/C18H19F3N6O/c1-3-22-5-4-11-10(2)25-13(15(11)18(19,20)21)8-12-16(26-27-17(12)28)14-9-23-6-7-24-14/h6-9,22,25H,3-5H2,1-2H3,(H,27,28)/b12-8+
InChIKeyDLGWPITXIVURAT-XYOKQWHBSA-N
MW392.39 g/mol
LogP2.20
Rot. Bonds6

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

(4E)-4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 135723950) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(ethylamino)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-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID135723950
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name(4E)-4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C(F)(F)F
InChIInChI=1S/C18H19F3N6O/c1-3-22-5-4-11-10(2)25-13(15(11)18(19,20)21)8-12-16(26-27-17(12)28)14-9-23-6-7-24-14/h6-9,22,25H,3-5H2,1-2H3,(H,27,28)/b12-8+
InChIKeyDLGWPITXIVURAT-XYOKQWHBSA-N
XLogP2.20
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(1H-Pyrrol-2-ylmethylene)isonicotinohydrazide
CID 135444093
4-[4-(2-Diethylamino-ethyl)-3,5-dimethyl-1H-pyrrol-2-ylmethylene]-5-pyrazin-2-yl-2,4-dihydro-pyrazol-3-one
CID 136048734
4-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-(pyrazin-2-yl)-1H-pyrazol-5(4H)-one
CID 135532699
(4Z)-4-[[4-[(dimethylamino)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 136109051
Pyrrole-2-carbaldehyde isonicotinoylhydrazone
CID 351443
N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9778499
4-[2-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69659701
4-[2-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660149
4-[2-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660926
4-[3-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
CID 91145240
N-[[2,4-dimethyl-5-[[3-(3-oxo-1,2-dihydropyrazol-4-yl)pyrazin-2-yl]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 91251311
4-[3-[[4-[2-(diethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
CID 91366663

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[2-(ethylamino)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-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 135723950) is (4E)-4-[[4-[2-(ethylamino)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-(ethylamino)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-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is CCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C(F)(F)F.
What is the InChIKey of (4E)-4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is DLGWPITXIVURAT-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-3-22-5-4-11-10(2)25-13(15(11)18(19,20)21)8-12-16(26-27-17(12)28)14-9-23-6-7-24-14/h6-9,22,25H,3-5H2,1-2H3,(H,27,28)/b12-8+.
What are the key properties of (4E)-4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 392.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).