3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C20H15F3N4O2 — CID 154471739

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)cc(O)c1=O
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)13-5-4-8-15(11-13)27-12-17(28)19(29)18(26-27)16(9-10-24)25-14-6-2-1-3-7-14/h1-12,28H,24H2/b10-9?,25-16+
InChIKeyJTPPALVGMYKEDW-SHZHICLISA-N
MW400.36 g/mol
LogP3.55
Rot. Bonds4

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 154471739) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID154471739
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)cc(O)c1=O
InChIInChI=1S/C20H15F3N4O2/c21-20(22,23)13-5-4-8-15(11-13)27-12-17(28)19(29)18(26-27)16(9-10-24)25-14-6-2-1-3-7-14/h1-12,28H,24H2/b10-9?,25-16+
InChIKeyJTPPALVGMYKEDW-SHZHICLISA-N
XLogP3.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 154471739) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is NC=C/C(=N\c1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)cc(O)c1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is JTPPALVGMYKEDW-SHZHICLISA-N. The full InChI is InChI=1S/C20H15F3N4O2/c21-20(22,23)13-5-4-8-15(11-13)27-12-17(28)19(29)18(26-27)16(9-10-24)25-14-6-2-1-3-7-14/h1-12,28H,24H2/b10-9?,25-16+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 400.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-5-hydroxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 154471739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).