(4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

C21H22N8O — CID 135724019

IUPAC(4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCN(C)c1ccncc1
InChIInChI=1S/C21H22N8O/c1-13-16(6-11-29(3)15-4-7-22-8-5-15)14(2)25-18(13)12-17-19(26-28-21(17)30)20-23-9-10-24-27-20/h4-5,7-10,12,25H,6,11H2,1-3H3,(H,28,30)/b17-12+
InChIKeyJJRRYQRXNCAQJS-SFQUDFHCSA-N
MW402.46 g/mol
LogP1.81
Rot. Bonds6

About (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

(4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135724019) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
PubChem CID135724019
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCN(C)c1ccncc1
InChIInChI=1S/C21H22N8O/c1-13-16(6-11-29(3)15-4-7-22-8-5-15)14(2)25-18(13)12-17-19(26-28-21(17)30)20-23-9-10-24-27-20/h4-5,7-10,12,25H,6,11H2,1-3H3,(H,28,30)/b17-12+
InChIKeyJJRRYQRXNCAQJS-SFQUDFHCSA-N
XLogP1.81
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one with MolForge

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Related Compounds

3-ethyl-7-[[4-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168271645
3-ethyl-7-[[4-(1H-pyrazolo[4,5-b]pyridin-5-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168284246
1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 53317607
1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
CID 53317730
(4-(4-(5-methyl-1H-pyrazol-3-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-yl)piperazin-1-yl)(phenyl)methanone
CID 53318278
1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
CID 53321614
(4-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53324904
(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53326193
N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyridine-4-carboxamide
CID 6893258
(E)-N-[3-[6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
CID 162652291
1-[(3S)-3-[[3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 58177297
1-[4-(cyanomethyl)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462248

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135724019) is (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C)c1CCN(C)c1ccncc1.
What is the InChIKey of (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
The InChIKey is JJRRYQRXNCAQJS-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13-16(6-11-29(3)15-4-7-22-8-5-15)14(2)25-18(13)12-17-19(26-28-21(17)30)20-23-9-10-24-27-20/h4-5,7-10,12,25H,6,11H2,1-3H3,(H,28,30)/b17-12+.
What are the key properties of (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?
(4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one has a molecular weight of 402.46 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3,5-dimethyl-4-[2-[methyl(pyridin-4-yl)amino]ethyl]-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135724019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).