3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one

C20H17FN4O — CID 147607523

IUPAC3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2ccc(=O)c(/C(C=CN)=N/c3cccc(F)c3)n2)c1
InChIInChI=1S/C20H17FN4O/c1-14-4-2-7-17(12-14)25-11-9-19(26)20(24-25)18(8-10-22)23-16-6-3-5-15(21)13-16/h2-13H,22H2,1H3/b10-8?,23-18+
InChIKeyHUGNHBQRBATGIG-MEZAIQIISA-N
MW348.38 g/mol
LogP3.27
Rot. Bonds4

About 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one

3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one (PubChem CID 147607523) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one
PubChem CID147607523
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one
SMILESCc1cccc(-n2ccc(=O)c(/C(C=CN)=N/c3cccc(F)c3)n2)c1
InChIInChI=1S/C20H17FN4O/c1-14-4-2-7-17(12-14)25-11-9-19(26)20(24-25)18(8-10-22)23-16-6-3-5-15(21)13-16/h2-13H,22H2,1H3/b10-8?,23-18+
InChIKeyHUGNHBQRBATGIG-MEZAIQIISA-N
XLogP3.27
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one (CID 147607523) is 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one is Cc1cccc(-n2ccc(=O)c(/C(C=CN)=N/c3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one?
The InChIKey is HUGNHBQRBATGIG-MEZAIQIISA-N. The full InChI is InChI=1S/C20H17FN4O/c1-14-4-2-7-17(12-14)25-11-9-19(26)20(24-25)18(8-10-22)23-16-6-3-5-15(21)13-16/h2-13H,22H2,1H3/b10-8?,23-18+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one has a molecular weight of 348.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-(3-fluorophenyl)carbonimidoyl]-1-(3-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 147607523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).