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

C17H17F3N6O — CID 152770891

IUPAC4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c1-3-21-7-11-9(2)24-12(14(11)17(18,19)20)6-10-15(25-26-16(10)27)13-8-22-4-5-23-13/h4-6,8,21,24H,3,7H2,1-2H3,(H,26,27)
InChIKeyJCNMEYJKUYITSO-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.16
Rot. Bonds5

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

4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770891) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770891
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c1-3-21-7-11-9(2)24-12(14(11)17(18,19)20)6-10-15(25-26-16(10)27)13-8-22-4-5-23-13/h4-6,8,21,24H,3,7H2,1-2H3,(H,26,27)
InChIKeyJCNMEYJKUYITSO-UHFFFAOYSA-N
XLogP2.16
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
N-[(Z)-(3,5-dimethyl-1H-pyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 135854159
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
4-[3-[[4-[2-(ethylamino)ethyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
CID 91405541
(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
(4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 135724060

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770891) is 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is CCNCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1C(F)(F)F.
What is the InChIKey of 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is JCNMEYJKUYITSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-3-21-7-11-9(2)24-12(14(11)17(18,19)20)6-10-15(25-26-16(10)27)13-8-22-4-5-23-13/h4-6,8,21,24H,3,7H2,1-2H3,(H,26,27).
What are the key properties of 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 378.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylaminomethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).