tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate

C25H26BrClN4O4 — CID 58585213

IUPACtert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C25H26BrClN4O4/c1-25(2,3)35-24(33)30-14-12-29(13-15-30)21-16-28-31(19-8-6-18(27)7-9-19)23(32)22(21)34-20-10-4-17(26)5-11-20/h4-11,16H,12-15H2,1-3H3
InChIKeyYXSLYKOLIQXYBA-UHFFFAOYSA-N
MW561.86 g/mol
LogP5.50
Rot. Bonds4

About tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 58585213) has the molecular formula C25H26BrClN4O4 and a molecular weight of 561.86 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
PubChem CID58585213
Molecular FormulaC25H26BrClN4O4
Molecular Weight561.86 g/mol
Exact Mass560.08
IUPAC Nametert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C25H26BrClN4O4/c1-25(2,3)35-24(33)30-14-12-29(13-15-30)21-16-28-31(19-8-6-18(27)7-9-19)23(32)22(21)34-20-10-4-17(26)5-11-20/h4-11,16H,12-15H2,1-3H3
InChIKeyYXSLYKOLIQXYBA-UHFFFAOYSA-N
XLogP5.50
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate (CID 58585213) is tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The InChIKey is YXSLYKOLIQXYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4O4/c1-25(2,3)35-24(33)30-14-12-29(13-15-30)21-16-28-31(19-8-6-18(27)7-9-19)23(32)22(21)34-20-10-4-17(26)5-11-20/h4-11,16H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 561.86 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58585213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).