methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C25H27N7O4 — CID 129035366

IUPACmethyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESC=N/C=C(\C=C(/C)CN)c1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1
InChIInChI=1S/C25H27N7O4/c1-16(12-26)10-19(13-27-2)20-8-9-22(33)32(29-20)14-17-6-5-7-18(11-17)24(34)28-21-15-31(3)30-23(21)25(35)36-4/h5-11,13,15H,2,12,14,26H2,1,3-4H3,(H,28,34)/b16-10+,19-13+
InChIKeyIRNBMOZJDODCJK-FTPCPCPPSA-N
MW489.54 g/mol
LogP2.01
Rot. Bonds9

About methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 129035366) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID129035366
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Namemethyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESC=N/C=C(\C=C(/C)CN)c1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1
InChIInChI=1S/C25H27N7O4/c1-16(12-26)10-19(13-27-2)20-8-9-22(33)32(29-20)14-17-6-5-7-18(11-17)24(34)28-21-15-31(3)30-23(21)25(35)36-4/h5-11,13,15H,2,12,14,26H2,1,3-4H3,(H,28,34)/b16-10+,19-13+
InChIKeyIRNBMOZJDODCJK-FTPCPCPPSA-N
XLogP2.01
TPSA146.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

lithium 4-[[3-[[3-(3-aminopropoxy)-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 122445435
methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 141493504
methyl 4-[(2,6-dimethoxybenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341646
methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341620
3-[(3-methoxy-6-oxopyridazin-1-yl)methyl]benzamide
CID 145134299
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide
CID 42994663
4-[[3-[(4-bromophenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19408944
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934
N,1-dimethyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408995
4-[[3-[(2,5-dimethylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410615
N-(2-ethylphenyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 42161937

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 129035366) is methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is C=N/C=C(\C=C(/C)CN)c1ccc(=O)n(Cc2cccc(C(=O)Nc3cn(C)nc3C(=O)OC)c2)n1.
What is the InChIKey of methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is IRNBMOZJDODCJK-FTPCPCPPSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-16(12-26)10-19(13-27-2)20-8-9-22(33)32(29-20)14-17-6-5-7-18(11-17)24(34)28-21-15-31(3)30-23(21)25(35)36-4/h5-11,13,15H,2,12,14,26H2,1,3-4H3,(H,28,34)/b16-10+,19-13+.
What are the key properties of methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 129035366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).