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

C23H18FN5O — CID 159291850

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cccc3)cc2F)ccc1=O
InChIInChI=1S/C23H18FN5O/c24-19-16-18(28-13-4-5-14-28)8-9-21(19)29-15-11-22(30)23(27-29)20(10-12-25)26-17-6-2-1-3-7-17/h1-16H,25H2/b12-10?,26-20+
InChIKeyPBTBHGJAKRDDKV-CEXZFRFKSA-N
MW399.43 g/mol
LogP3.76
Rot. Bonds5

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

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one (PubChem CID 159291850) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one
PubChem CID159291850
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cccc3)cc2F)ccc1=O
InChIInChI=1S/C23H18FN5O/c24-19-16-18(28-13-4-5-14-28)8-9-21(19)29-15-11-22(30)23(27-29)20(10-12-25)26-17-6-2-1-3-7-17/h1-16H,25H2/b12-10?,26-20+
InChIKeyPBTBHGJAKRDDKV-CEXZFRFKSA-N
XLogP3.76
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
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]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one (CID 159291850) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one is NC=C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cccc3)cc2F)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one?
The InChIKey is PBTBHGJAKRDDKV-CEXZFRFKSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-19-16-18(28-13-4-5-14-28)8-9-21(19)29-15-11-22(30)23(27-29)20(10-12-25)26-17-6-2-1-3-7-17/h1-16H,25H2/b12-10?,26-20+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one has a molecular weight of 399.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one is sourced from PubChem (CID 159291850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).