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

C20H14ClF3N4O — CID 173483429

IUPAC3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccc(Cl)cc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C20H14ClF3N4O/c21-14-4-6-15(7-5-14)26-17(8-10-25)19-18(29)9-11-28(27-19)16-3-1-2-13(12-16)20(22,23)24/h1-12H,25H2/b10-8?,26-17+
InChIKeyXFQFPAOACGFAQV-DIGCQMGVSA-N
MW418.81 g/mol
LogP4.50
Rot. Bonds4

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

3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 173483429) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID173483429
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccc(Cl)cc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C20H14ClF3N4O/c21-14-4-6-15(7-5-14)26-17(8-10-25)19-18(29)9-11-28(27-19)16-3-1-2-13(12-16)20(22,23)24/h1-12H,25H2/b10-8?,26-17+
InChIKeyXFQFPAOACGFAQV-DIGCQMGVSA-N
XLogP4.50
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 54.50
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-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 173483429) is 3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is NC=C/C(=N\c1ccc(Cl)cc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is XFQFPAOACGFAQV-DIGCQMGVSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c21-14-4-6-15(7-5-14)26-17(8-10-25)19-18(29)9-11-28(27-19)16-3-1-2-13(12-16)20(22,23)24/h1-12H,25H2/b10-8?,26-17+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 418.81 g/mol, XLogP of 4.50, 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-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 173483429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).