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

C24H18FN5O — CID 123982375

IUPAC1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-c3ccccn3)cc2F)ccc1=O
InChIInChI=1S/C24H18FN5O/c25-19-16-17(20-8-4-5-14-27-20)9-10-22(19)30-15-12-23(31)24(29-30)21(11-13-26)28-18-6-2-1-3-7-18/h1-10,12-16,26H,11H2/b26-13+,28-21+
InChIKeyXYSJPULZUHJQQD-RMMWWUOHSA-N
MW411.44 g/mol
LogP4.59
Rot. Bonds6

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

1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123982375) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123982375
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-c3ccccn3)cc2F)ccc1=O
InChIInChI=1S/C24H18FN5O/c25-19-16-17(20-8-4-5-14-27-20)9-10-22(19)30-15-12-23(31)24(29-30)21(11-13-26)28-18-6-2-1-3-7-18/h1-10,12-16,26H,11H2/b26-13+,28-21+
InChIKeyXYSJPULZUHJQQD-RMMWWUOHSA-N
XLogP4.59
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123214712
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyridin-2-ylphenyl)pyridazin-4-one
CID 154405184
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-methyl-4-pyrazin-2-ylphenyl)pyridazin-4-one
CID 158789250
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one
CID 159291850
3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate
CID 91334085
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
CID 154405182
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one
CID 146865770
2-fluoro-5-pyridin-2-ylbenzaldehyde
CID 63680969
2-fluoro-5-pyridin-2-ylbenzoic acid
CID 63679251
3-[1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
CID 11558235
2,6-difluoro-4-pyridin-2-ylbenzoic acid
CID 176582239
1-(2-ethylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951805

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123982375) is 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-c3ccccn3)cc2F)ccc1=O.
What is the InChIKey of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is XYSJPULZUHJQQD-RMMWWUOHSA-N. The full InChI is InChI=1S/C24H18FN5O/c25-19-16-17(20-8-4-5-14-27-20)9-10-22(19)30-15-12-23(31)24(29-30)21(11-13-26)28-18-6-2-1-3-7-18/h1-10,12-16,26H,11H2/b26-13+,28-21+.
What are the key properties of 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 411.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123982375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).