3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one

C12H18ClN3O — CID 14989226

IUPAC3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(N2CCC(CCCCl)CC2)n[nH]1
InChIInChI=1S/C12H18ClN3O/c13-7-1-2-10-5-8-16(9-6-10)11-3-4-12(17)15-14-11/h3-4,10H,1-2,5-9H2,(H,15,17)
InChIKeyXYJYJBKRXIKRLP-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.01
Rot. Bonds4

About 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one

3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one (PubChem CID 14989226) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one
PubChem CID14989226
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(N2CCC(CCCCl)CC2)n[nH]1
InChIInChI=1S/C12H18ClN3O/c13-7-1-2-10-5-8-16(9-6-10)11-3-4-12(17)15-14-11/h3-4,10H,1-2,5-9H2,(H,15,17)
InChIKeyXYJYJBKRXIKRLP-UHFFFAOYSA-N
XLogP2.01
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one (CID 14989226) is 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one is O=c1ccc(N2CCC(CCCCl)CC2)n[nH]1.
What is the InChIKey of 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one?
The InChIKey is XYJYJBKRXIKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-7-1-2-10-5-8-16(9-6-10)11-3-4-12(17)15-14-11/h3-4,10H,1-2,5-9H2,(H,15,17).
What are the key properties of 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one?
3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 255.75 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloropropyl)piperidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 14989226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).