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

C21H17F3N4O — CID 154471729

IUPAC3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1ccc(/N=C(\C=CN)c2nn(-c3cccc(C(F)(F)F)c3)ccc2=O)cc1
InChIInChI=1S/C21H17F3N4O/c1-14-5-7-16(8-6-14)26-18(9-11-25)20-19(29)10-12-28(27-20)17-4-2-3-15(13-17)21(22,23)24/h2-13H,25H2,1H3/b11-9?,26-18+
InChIKeyHDZMGAFYCFEDLH-JAZAONFCSA-N
MW398.39 g/mol
LogP4.15
Rot. Bonds4

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

3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 154471729) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID154471729
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1ccc(/N=C(\C=CN)c2nn(-c3cccc(C(F)(F)F)c3)ccc2=O)cc1
InChIInChI=1S/C21H17F3N4O/c1-14-5-7-16(8-6-14)26-18(9-11-25)20-19(29)10-12-28(27-20)17-4-2-3-15(13-17)21(22,23)24/h2-13H,25H2,1H3/b11-9?,26-18+
InChIKeyHDZMGAFYCFEDLH-JAZAONFCSA-N
XLogP4.15
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.15
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-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 154471729) is 3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1ccc(/N=C(\C=CN)c2nn(-c3cccc(C(F)(F)F)c3)ccc2=O)cc1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is HDZMGAFYCFEDLH-JAZAONFCSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-14-5-7-16(8-6-14)26-18(9-11-25)20-19(29)10-12-28(27-20)17-4-2-3-15(13-17)21(22,23)24/h2-13H,25H2,1H3/b11-9?,26-18+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 398.39 g/mol, XLogP of 4.15, 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-(4-methylphenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 154471729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).