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

C20H18N4O2 — CID 123199522

IUPAC3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C20H18N4O2/c1-26-17-9-7-16(8-10-17)24-14-12-19(25)20(23-24)18(11-13-21)22-15-5-3-2-4-6-15/h2-10,12-14,21H,11H2,1H3/b21-13+,22-18+
InChIKeyGHVWMOWBYGBFCJ-UWKFFLMPSA-N
MW346.39 g/mol
LogP3.40
Rot. Bonds6

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

3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one (PubChem CID 123199522) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one
PubChem CID123199522
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C20H18N4O2/c1-26-17-9-7-16(8-10-17)24-14-12-19(25)20(23-24)18(11-13-21)22-15-5-3-2-4-6-15/h2-10,12-14,21H,11H2,1H3/b21-13+,22-18+
InChIKeyGHVWMOWBYGBFCJ-UWKFFLMPSA-N
XLogP3.40
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.40
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-[4-(difluoromethoxy)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123608934
1-(2-fluoro-4-pyrrol-1-ylphenyl)-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
CID 123214712
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
4-oxo-1-(4-propan-2-yloxyphenyl)pyridazine-3-carboxylic acid
CID 63952012
N-(4-bromophenyl)-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide
CID 7693130
4,7-diimino-1-(3-methoxyphenyl)imino-5-phenyliminoheptan-3-one
CID 91422407
N-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide
CID 7693958
1-[4-(difluoromethoxy)phenyl]-3-(3-methyliminopropanoyl)pyridazin-4-one
CID 123654940
1-[1-(4-methoxyphenyl)pyrazol-3-yl]-1,3,3-trimethylurea
CID 141089733
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one
CID 163440486
1-(4-methoxyphenyl)-N-phenylpyrazol-3-amine
CID 21272312

Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one (CID 123199522) is 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(OC)cc2)ccc1=O.
What is the InChIKey of 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one?
The InChIKey is GHVWMOWBYGBFCJ-UWKFFLMPSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-26-17-9-7-16(8-10-17)24-14-12-19(25)20(23-24)18(11-13-21)22-15-5-3-2-4-6-15/h2-10,12-14,21H,11H2,1H3/b21-13+,22-18+.
What are the key properties of 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one?
3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one has a molecular weight of 346.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]-1-(4-methoxyphenyl)pyridazin-4-one is sourced from PubChem (CID 123199522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).