1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

C20H16F2N4O2 — CID 123608934

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O
InChIInChI=1S/C20H16F2N4O2/c21-20(22)28-16-8-6-15(7-9-16)26-13-11-18(27)19(25-26)17(10-12-23)24-14-4-2-1-3-5-14/h1-9,11-13,20,23H,10H2/b23-12+,24-17+
InChIKeyXAKNBCVWASVTJB-NACSPRHISA-N
MW382.37 g/mol
LogP3.99
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123608934) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123608934
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O
InChIInChI=1S/C20H16F2N4O2/c21-20(22)28-16-8-6-15(7-9-16)26-13-11-18(27)19(25-26)17(10-12-23)24-14-4-2-1-3-5-14/h1-9,11-13,20,23H,10H2/b23-12+,24-17+
InChIKeyXAKNBCVWASVTJB-NACSPRHISA-N
XLogP3.99
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.99
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

3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one
CID 123199522
1-(2-fluoro-4-pyridin-2-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123982375
1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one
CID 123654940
4-oxo-1-(4-propan-2-yloxyphenyl)pyridazine-3-carboxylic acid
CID 63952012
3-[3-[C-(2-iminoethyl)-N-quinolin-4-ylcarbonimidoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 91483331
N-[4-(difluoromethoxy)phenyl]-1-phenylpyrazole-3-carboxamide
CID 47028819
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-(difluoromethoxy)phenyl]-5-methylpyridazin-4-one
CID 148837910
N-[4-(difluoromethoxy)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294890
1-[2-(difluoromethoxy)phenyl]-3-[(E)-2-methyl-3-(methylamino)prop-2-enoyl]pyridazin-4-one
CID 126486232
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(3-oxo-1H-pyrazol-2-yl)phenyl]pyridazin-4-one
CID 154405182
1-[2-(difluoromethoxy)phenyl]-3-[3-(methylamino)prop-2-enoyl]pyridazin-4-one;methane
CID 159209906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123608934) is 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(OC(F)F)cc2)ccc1=O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is XAKNBCVWASVTJB-NACSPRHISA-N. The full InChI is InChI=1S/C20H16F2N4O2/c21-20(22)28-16-8-6-15(7-9-16)26-13-11-18(27)19(25-26)17(10-12-23)24-14-4-2-1-3-5-14/h1-9,11-13,20,23H,10H2/b23-12+,24-17+.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 382.37 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123608934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).