4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one

C20H18BrClN4O2 — CID 58585181

IUPAC4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1c(Oc2ccc(Br)cc2)c(N2CCNCC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18BrClN4O2/c21-14-1-7-17(8-2-14)28-19-18(25-11-9-23-10-12-25)13-24-26(20(19)27)16-5-3-15(22)4-6-16/h1-8,13,23H,9-12H2
InChIKeyGBYHXJPZRWUNTH-UHFFFAOYSA-N
MW461.75 g/mol
LogP3.85
Rot. Bonds4

About 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one

4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one (PubChem CID 58585181) has the molecular formula C20H18BrClN4O2 and a molecular weight of 461.75 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one
PubChem CID58585181
Molecular FormulaC20H18BrClN4O2
Molecular Weight461.75 g/mol
Exact Mass460.03
IUPAC Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1c(Oc2ccc(Br)cc2)c(N2CCNCC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18BrClN4O2/c21-14-1-7-17(8-2-14)28-19-18(25-11-9-23-10-12-25)13-24-26(20(19)27)16-5-3-15(22)4-6-16/h1-8,13,23H,9-12H2
InChIKeyGBYHXJPZRWUNTH-UHFFFAOYSA-N
XLogP3.85
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one (CID 58585181) is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one is O=c1c(Oc2ccc(Br)cc2)c(N2CCNCC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is GBYHXJPZRWUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O2/c21-14-1-7-17(8-2-14)28-19-18(25-11-9-23-10-12-25)13-24-26(20(19)27)16-5-3-15(22)4-6-16/h1-8,13,23H,9-12H2.
What are the key properties of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one?
4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 461.75 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 58585181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).