1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

C21H27ClN4O3 — CID 53070807

IUPAC1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C21H27ClN4O3/c1-2-29-14-4-11-23-21(28)16-9-12-25(13-10-16)19-7-8-20(27)26(24-19)18-6-3-5-17(22)15-18/h3,5-8,15-16H,2,4,9-14H2,1H3,(H,23,28)
InChIKeyJFONNJPKGSPFNC-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.65
Rot. Bonds8

About 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 53070807) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID53070807
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C21H27ClN4O3/c1-2-29-14-4-11-23-21(28)16-9-12-25(13-10-16)19-7-8-20(27)26(24-19)18-6-3-5-17(22)15-18/h3,5-8,15-16H,2,4,9-14H2,1H3,(H,23,28)
InChIKeyJFONNJPKGSPFNC-UHFFFAOYSA-N
XLogP2.65
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.65
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

(3R)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069769
(3S)-N-butyl-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 95069770
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 95069057
(3S)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95069692
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 53070806
1-(3-chlorophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 17153129
1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 53070485
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
N-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070434
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070681
1-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 53070705
N-(4-ethoxyphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070628

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 53070807) is 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is JFONNJPKGSPFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-2-29-14-4-11-23-21(28)16-9-12-25(13-10-16)19-7-8-20(27)26(24-19)18-6-3-5-17(22)15-18/h3,5-8,15-16H,2,4,9-14H2,1H3,(H,23,28).
What are the key properties of 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 53070807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).