5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one

C17H18BrClN4O3 — CID 50915502

IUPAC5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one
SMILESO=C(CNc1ccn[nH]c1=O)N1CCC(Oc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C17H18BrClN4O3/c18-11-1-2-13(19)15(9-11)26-12-4-7-23(8-5-12)16(24)10-20-14-3-6-21-22-17(14)25/h1-3,6,9,12H,4-5,7-8,10H2,(H,20,21)(H,22,25)
InChIKeyOXOAULYGMSMRHZ-UHFFFAOYSA-N
MW441.71 g/mol
LogP2.67
Rot. Bonds5

About 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one

5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one (PubChem CID 50915502) has the molecular formula C17H18BrClN4O3 and a molecular weight of 441.71 g/mol. Its IUPAC name is 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one
PubChem CID50915502
Molecular FormulaC17H18BrClN4O3
Molecular Weight441.71 g/mol
Exact Mass440.03
IUPAC Name5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one
SMILESO=C(CNc1ccn[nH]c1=O)N1CCC(Oc2cc(Br)ccc2Cl)CC1
InChIInChI=1S/C17H18BrClN4O3/c18-11-1-2-13(19)15(9-11)26-12-4-7-23(8-5-12)16(24)10-20-14-3-6-21-22-17(14)25/h1-3,6,9,12H,4-5,7-8,10H2,(H,20,21)(H,22,25)
InChIKeyOXOAULYGMSMRHZ-UHFFFAOYSA-N
XLogP2.67
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one (CID 50915502) is 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one is O=C(CNc1ccn[nH]c1=O)N1CCC(Oc2cc(Br)ccc2Cl)CC1.
What is the InChIKey of 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
The InChIKey is OXOAULYGMSMRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O3/c18-11-1-2-13(19)15(9-11)26-12-4-7-23(8-5-12)16(24)10-20-14-3-6-21-22-17(14)25/h1-3,6,9,12H,4-5,7-8,10H2,(H,20,21)(H,22,25).
What are the key properties of 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one?
5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one has a molecular weight of 441.71 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(5-bromo-2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 50915502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).