4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one

C21H20BrClN4O4S — CID 58585197

IUPAC4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H20BrClN4O4S/c1-32(29,30)26-12-10-25(11-13-26)19-14-24-27(17-6-4-16(23)5-7-17)21(28)20(19)31-18-8-2-15(22)3-9-18/h2-9,14H,10-13H2,1H3
InChIKeyAXAGCCCYVLPNPJ-UHFFFAOYSA-N
MW539.84 g/mol
LogP3.52
Rot. Bonds5

About 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one

4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one (PubChem CID 58585197) has the molecular formula C21H20BrClN4O4S and a molecular weight of 539.84 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one
PubChem CID58585197
Molecular FormulaC21H20BrClN4O4S
Molecular Weight539.84 g/mol
Exact Mass538.01
IUPAC Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H20BrClN4O4S/c1-32(29,30)26-12-10-25(11-13-26)19-14-24-27(17-6-4-16(23)5-7-17)21(28)20(19)31-18-8-2-15(22)3-9-18/h2-9,14H,10-13H2,1H3
InChIKeyAXAGCCCYVLPNPJ-UHFFFAOYSA-N
XLogP3.52
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.84
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one (CID 58585197) is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one is CS(=O)(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is AXAGCCCYVLPNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O4S/c1-32(29,30)26-12-10-25(11-13-26)19-14-24-27(17-6-4-16(23)5-7-17)21(28)20(19)31-18-8-2-15(22)3-9-18/h2-9,14H,10-13H2,1H3.
What are the key properties of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one?
4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 539.84 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-methylsulfonylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 58585197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).