2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one

C13H20ClN3O2 — CID 113579413

IUPAC2-(3-chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(CC1)C2=CC(=O)N(N=C2)CCCCl
InChIInChI=1S/C13H20ClN3O2/c1-19-12-3-7-16(8-4-12)11-9-13(18)17(15-10-11)6-2-5-14/h9-10,12H,2-8H2,1H3
InChIKeyYCHZXAXALIXITB-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.20
Rot. Bonds5

About 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one

2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one (PubChem CID 113579413) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
PubChem CID113579413
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name2-(3-chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
SMILESCOC1CCN(CC1)C2=CC(=O)N(N=C2)CCCCl
InChIInChI=1S/C13H20ClN3O2/c1-19-12-3-7-16(8-4-12)11-9-13(18)17(15-10-11)6-2-5-14/h9-10,12H,2-8H2,1H3
InChIKeyYCHZXAXALIXITB-UHFFFAOYSA-N
XLogP1.20
TPSA45.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity376

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trifluoro-[[4-(4-methoxypiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398776
2-[2-(Chloromethyl)prop-2-enyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 103065888
2-[2-(Chloromethyl)prop-2-enyl]-5-(2,2-dimethylmorpholin-4-yl)pyridazin-3-one
CID 103065890
2-[2-(Chloromethyl)prop-2-enyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 103065891
2-[(2R)-2-hydroxypropyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 104920980
2-[(2S)-2-hydroxypropyl]-5-(4-methoxypiperidin-1-yl)pyridazin-3-one
CID 104920981
2-(5-Chloropentyl)-5-morpholin-4-ylpyridazin-3-one
CID 113579379
2-(4-Chlorobutyl)-5-piperidin-1-ylpyridazin-3-one
CID 113579381
2-[2-(2-Chloroethoxy)ethyl]-5-piperidin-1-ylpyridazin-3-one
CID 113579385
2-(5-Chloropentyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 113579394
2-(5-Chloropentyl)-5-(diethylamino)pyridazin-3-one
CID 113579401
2-(3-Chloropropyl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 113579402

Frequently Asked Questions

What is the IUPAC name of 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one (CID 113579413) is 2-(3-chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one is COC1CCN(CC1)C2=CC(=O)N(N=C2)CCCCl.
What is the InChIKey of 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
The InChIKey is YCHZXAXALIXITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-19-12-3-7-16(8-4-12)11-9-13(18)17(15-10-11)6-2-5-14/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one?
2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one has a molecular weight of 285.77 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-Chloropropyl)-5-(4-methoxypiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 113579413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).