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

C22H17FN6O — CID 148519817

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3ccnc3)cc2F)ccc1=O
InChIInChI=1S/C22H17FN6O/c23-18-14-17(28-13-11-25-15-28)6-7-20(18)29-12-9-21(30)22(27-29)19(8-10-24)26-16-4-2-1-3-5-16/h1-15H,24H2/b10-8?,26-19+
InChIKeyJXJLTARBUSODEO-DXPUYDLWSA-N
MW400.42 g/mol
LogP3.15
Rot. Bonds5

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

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one (PubChem CID 148519817) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one
PubChem CID148519817
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3ccnc3)cc2F)ccc1=O
InChIInChI=1S/C22H17FN6O/c23-18-14-17(28-13-11-25-15-28)6-7-20(18)29-12-9-21(30)22(27-29)19(8-10-24)26-16-4-2-1-3-5-16/h1-15H,24H2/b10-8?,26-19+
InChIKeyJXJLTARBUSODEO-DXPUYDLWSA-N
XLogP3.15
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one (CID 148519817) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one is NC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3ccnc3)cc2F)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one?
The InChIKey is JXJLTARBUSODEO-DXPUYDLWSA-N. The full InChI is InChI=1S/C22H17FN6O/c23-18-14-17(28-13-11-25-15-28)6-7-20(18)29-12-9-21(30)22(27-29)19(8-10-24)26-16-4-2-1-3-5-16/h1-15H,24H2/b10-8?,26-19+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one has a molecular weight of 400.42 g/mol, XLogP of 3.15, 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-(2-fluoro-4-imidazol-1-ylphenyl)pyridazin-4-one is sourced from PubChem (CID 148519817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).