1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

C20H25ClN4O3 — CID 53071219

IUPAC1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)C1CCCN(c2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)C1
InChIInChI=1S/C20H25ClN4O3/c1-14-5-6-16(12-17(14)21)25-19(26)8-7-18(23-25)24-10-3-4-15(13-24)20(27)22-9-11-28-2/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,22,27)
InChIKeyWVFVUGKHSRMRJG-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.17
Rot. Bonds6

About 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 53071219) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID53071219
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)C1CCCN(c2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)C1
InChIInChI=1S/C20H25ClN4O3/c1-14-5-6-16(12-17(14)21)25-19(26)8-7-18(23-25)24-10-3-4-15(13-24)20(27)22-9-11-28-2/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,22,27)
InChIKeyWVFVUGKHSRMRJG-UHFFFAOYSA-N
XLogP2.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53071206
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 95069668
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069616
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53071221
(3R)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 95069562
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-cyclooctylpiperidine-3-carboxamide
CID 53071193
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53071190
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 53071196
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 53071198
(3S)-1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069652
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 53071211
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 53071219) is 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)C1CCCN(c2ccc(=O)n(-c3ccc(C)c(Cl)c3)n2)C1.
What is the InChIKey of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is WVFVUGKHSRMRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14-5-6-16(12-17(14)21)25-19(26)8-7-18(23-25)24-10-3-4-15(13-24)20(27)22-9-11-28-2/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,22,27).
What are the key properties of 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 53071219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).