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

C23H18FN5O — CID 123214712

IUPAC1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/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/h1-9,11-16,25H,10H2/b25-12+,26-20+
InChIKeyKXAPLMANBVEMQF-VRVQEHTESA-N
MW399.43 g/mol
LogP4.32
Rot. Bonds6

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

1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123214712) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123214712
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/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/h1-9,11-16,25H,10H2/b25-12+,26-20+
InChIKeyKXAPLMANBVEMQF-VRVQEHTESA-N
XLogP4.32
TPSA76.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123557452
1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123982375
1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123608934
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-pyrrol-1-ylphenyl)pyridazin-4-one
CID 159291850
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
3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate
CID 91334085
3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 91483331
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-(4-imidazol-1-yl-2-methylphenyl)pyridazin-4-one
CID 147813355
1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 51042763
1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 65437037

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123214712) is 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(-n3cccc3)cc2F)ccc1=O.
What is the InChIKey of 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is KXAPLMANBVEMQF-VRVQEHTESA-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/h1-9,11-16,25H,10H2/b25-12+,26-20+.
What are the key properties of 1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 399.43 g/mol, XLogP of 4.32, 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-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123214712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).