N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide

C17H15F3N6O2 — CID 135724130

IUPACN-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c(C)c1CNC(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N6O2/c1-8-11(6-23-16(28)17(18,19)20)9(2)24-12(8)5-10-14(25-26-15(10)27)13-7-21-3-4-22-13/h3-5,7,24H,6H2,1-2H3,(H,23,28)(H,26,27)/b10-5+
InChIKeyAOTJRCYVSVEIDG-BJMVGYQFSA-N
MW392.34 g/mol
LogP1.52
Rot. Bonds4

About N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 135724130) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID135724130
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC NameN-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c(C)c1CNC(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N6O2/c1-8-11(6-23-16(28)17(18,19)20)9(2)24-12(8)5-10-14(25-26-15(10)27)13-7-21-3-4-22-13/h3-5,7,24H,6H2,1-2H3,(H,23,28)(H,26,27)/b10-5+
InChIKeyAOTJRCYVSVEIDG-BJMVGYQFSA-N
XLogP1.52
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 51.52
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'}

Analyze N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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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-[[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 87939033
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
(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
(4Z)-3-pyrazin-2-yl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
CID 136356091

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 135724130) is N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c(C)c1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is AOTJRCYVSVEIDG-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-8-11(6-23-16(28)17(18,19)20)9(2)24-12(8)5-10-14(25-26-15(10)27)13-7-21-3-4-22-13/h3-5,7,24H,6H2,1-2H3,(H,23,28)(H,26,27)/b10-5+.
What are the key properties of N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 392.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135724130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).