3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one

C23H20N6O — CID 147813355

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one
SMILESCc1cc(-n2ccnc2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C23H20N6O/c1-17-15-19(28-14-12-25-16-28)7-8-21(17)29-13-10-22(30)23(27-29)20(9-11-24)26-18-5-3-2-4-6-18/h2-16H,24H2,1H3/b11-9?,26-20+
InChIKeyKYOLUZQZYGYOIC-MRPIEPFISA-N
MW396.45 g/mol
LogP3.32
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one (PubChem CID 147813355) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one
PubChem CID147813355
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one
SMILESCc1cc(-n2ccnc2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C23H20N6O/c1-17-15-19(28-14-12-25-16-28)7-8-21(17)29-13-10-22(30)23(27-29)20(9-11-24)26-18-5-3-2-4-6-18/h2-16H,24H2,1H3/b11-9?,26-20+
InChIKeyKYOLUZQZYGYOIC-MRPIEPFISA-N
XLogP3.32
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one
CID 146865770
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylphenyl]pyridazin-4-one
CID 158644792
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(2-oxoazetidin-1-yl)phenyl]pyridazin-4-one
CID 146877533
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one
CID 149260844
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-methyl-4-pyrazin-2-ylphenyl)pyridazin-4-one
CID 158789250
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one
CID 159291850
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one
CID 163440486
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
CID 154405182
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
CID 148837910
3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 173483429
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one
CID 173270668
4-imidazol-1-yl-2-methylbenzamide
CID 81276047

Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one (CID 147813355) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one is Cc1cc(-n2ccnc2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one?
The InChIKey is KYOLUZQZYGYOIC-MRPIEPFISA-N. The full InChI is InChI=1S/C23H20N6O/c1-17-15-19(28-14-12-25-16-28)7-8-21(17)29-13-10-22(30)23(27-29)20(9-11-24)26-18-5-3-2-4-6-18/h2-16H,24H2,1H3/b11-9?,26-20+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one has a molecular weight of 396.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 147813355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).