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

C21H26N6O — CID 135723938

IUPAC(4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C1CCC1
InChIInChI=1S/C21H26N6O/c1-3-22-8-7-15-13(2)25-17(19(15)14-5-4-6-14)11-16-20(26-27-21(16)28)18-12-23-9-10-24-18/h9-12,14,22,25H,3-8H2,1-2H3,(H,27,28)/b16-11+
InChIKeyVPDQXSUSYWHPDZ-LFIBNONCSA-N
MW378.48 g/mol
LogP2.45
Rot. Bonds7

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

(4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 135723938) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID135723938
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C1CCC1
InChIInChI=1S/C21H26N6O/c1-3-22-8-7-15-13(2)25-17(19(15)14-5-4-6-14)11-16-20(26-27-21(16)28)18-12-23-9-10-24-18/h9-12,14,22,25H,3-8H2,1-2H3,(H,27,28)/b16-11+
InChIKeyVPDQXSUSYWHPDZ-LFIBNONCSA-N
XLogP2.45
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.45
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'}

Analyze (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one 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
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
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
(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 (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 135723938) is (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is CCNCCc1c(C)[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c1C1CCC1.
What is the InChIKey of (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is VPDQXSUSYWHPDZ-LFIBNONCSA-N. The full InChI is InChI=1S/C21H26N6O/c1-3-22-8-7-15-13(2)25-17(19(15)14-5-4-6-14)11-16-20(26-27-21(16)28)18-12-23-9-10-24-18/h9-12,14,22,25H,3-8H2,1-2H3,(H,27,28)/b16-11+.
What are the key properties of (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
(4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 378.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-cyclobutyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).