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

C21H19BrClN3O3 — CID 58585333

IUPAC4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
SMILESO=c1c(Oc2ccc(Br)cc2)c(N2CCC(O)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19BrClN3O3/c22-14-1-7-18(8-2-14)29-20-19(25-11-9-17(27)10-12-25)13-24-26(21(20)28)16-5-3-15(23)4-6-16/h1-8,13,17,27H,9-12H2
InChIKeyQBOAHINQWOCDGE-UHFFFAOYSA-N
MW476.76 g/mol
LogP4.40
Rot. Bonds4

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

4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one (PubChem CID 58585333) has the molecular formula C21H19BrClN3O3 and a molecular weight of 476.76 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
PubChem CID58585333
Molecular FormulaC21H19BrClN3O3
Molecular Weight476.76 g/mol
Exact Mass475.03
IUPAC Name4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
SMILESO=c1c(Oc2ccc(Br)cc2)c(N2CCC(O)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19BrClN3O3/c22-14-1-7-18(8-2-14)29-20-19(25-11-9-17(27)10-12-25)13-24-26(21(20)28)16-5-3-15(23)4-6-16/h1-8,13,17,27H,9-12H2
InChIKeyQBOAHINQWOCDGE-UHFFFAOYSA-N
XLogP4.40
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.76
LogP ≤ 54.40
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-(4-hydroxypiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one (CID 58585333) is 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one is O=c1c(Oc2ccc(Br)cc2)c(N2CCC(O)CC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one?
The InChIKey is QBOAHINQWOCDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O3/c22-14-1-7-18(8-2-14)29-20-19(25-11-9-17(27)10-12-25)13-24-26(21(20)28)16-5-3-15(23)4-6-16/h1-8,13,17,27H,9-12H2.
What are the key properties of 4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one?
4-(4-bromophenoxy)-2-(4-chlorophenyl)-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one has a molecular weight of 476.76 g/mol, XLogP of 4.40, 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-(4-hydroxypiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 58585333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).