4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one

C24H22BrClN4O3 — CID 58585279

IUPAC4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H22BrClN4O3/c25-17-3-9-20(10-4-17)33-22-21(28-11-13-29(14-12-28)23(31)16-1-2-16)15-27-30(24(22)32)19-7-5-18(26)6-8-19/h3-10,15-16H,1-2,11-14H2
InChIKeyHIXXNEJYEDIZTJ-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.50
Rot. Bonds5

About 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one

4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 58585279) has the molecular formula C24H22BrClN4O3 and a molecular weight of 529.82 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one
PubChem CID58585279
Molecular FormulaC24H22BrClN4O3
Molecular Weight529.82 g/mol
Exact Mass528.06
IUPAC Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H22BrClN4O3/c25-17-3-9-20(10-4-17)33-22-21(28-11-13-29(14-12-28)23(31)16-1-2-16)15-27-30(24(22)32)19-7-5-18(26)6-8-19/h3-10,15-16H,1-2,11-14H2
InChIKeyHIXXNEJYEDIZTJ-UHFFFAOYSA-N
XLogP4.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one (CID 58585279) is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one is O=C(C1CC1)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is HIXXNEJYEDIZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O3/c25-17-3-9-20(10-4-17)33-22-21(28-11-13-29(14-12-28)23(31)16-1-2-16)15-27-30(24(22)32)19-7-5-18(26)6-8-19/h3-10,15-16H,1-2,11-14H2.
What are the key properties of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one?
4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 529.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 58585279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).