4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide

C21H19BrClN5O3 — CID 58585228

IUPAC4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H19BrClN5O3/c22-14-1-7-17(8-2-14)31-19-18(26-9-11-27(12-10-26)21(24)30)13-25-28(20(19)29)16-5-3-15(23)4-6-16/h1-8,13H,9-12H2,(H2,24,30)
InChIKeyTZHVUZYPTYDLBB-UHFFFAOYSA-N
MW504.77 g/mol
LogP3.64
Rot. Bonds4

About 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide

4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide (PubChem CID 58585228) has the molecular formula C21H19BrClN5O3 and a molecular weight of 504.77 g/mol. Its IUPAC name is 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide
PubChem CID58585228
Molecular FormulaC21H19BrClN5O3
Molecular Weight504.77 g/mol
Exact Mass503.04
IUPAC Name4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H19BrClN5O3/c22-14-1-7-17(8-2-14)31-19-18(26-9-11-27(12-10-26)21(24)30)13-25-28(20(19)29)16-5-3-15(23)4-6-16/h1-8,13H,9-12H2,(H2,24,30)
InChIKeyTZHVUZYPTYDLBB-UHFFFAOYSA-N
XLogP3.64
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide (CID 58585228) is 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide is NC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide?
The InChIKey is TZHVUZYPTYDLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O3/c22-14-1-7-17(8-2-14)31-19-18(26-9-11-27(12-10-26)21(24)30)13-25-28(20(19)29)16-5-3-15(23)4-6-16/h1-8,13H,9-12H2,(H2,24,30).
What are the key properties of 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide?
4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide has a molecular weight of 504.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenoxy)-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 58585228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).