6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

C20H15BrN4O2 — CID 53077309

IUPAC6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESCc1ccc(-c2noc(Cn3nc(-c4ccc(Br)cc4)ccc3=O)n2)cc1
InChIInChI=1S/C20H15BrN4O2/c1-13-2-4-15(5-3-13)20-22-18(27-24-20)12-25-19(26)11-10-17(23-25)14-6-8-16(21)9-7-14/h2-11H,12H2,1H3
InChIKeyKJLXIMCQFBSYGH-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.08
Rot. Bonds4

About 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 53077309) has the molecular formula C20H15BrN4O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID53077309
Molecular FormulaC20H15BrN4O2
Molecular Weight423.27 g/mol
Exact Mass422.04
IUPAC Name6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESCc1ccc(-c2noc(Cn3nc(-c4ccc(Br)cc4)ccc3=O)n2)cc1
InChIInChI=1S/C20H15BrN4O2/c1-13-2-4-15(5-3-13)20-22-18(27-24-20)12-25-19(26)11-10-17(23-25)14-6-8-16(21)9-7-14/h2-11H,12H2,1H3
InChIKeyKJLXIMCQFBSYGH-UHFFFAOYSA-N
XLogP4.08
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 53077309) is 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is Cc1ccc(-c2noc(Cn3nc(-c4ccc(Br)cc4)ccc3=O)n2)cc1.
What is the InChIKey of 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is KJLXIMCQFBSYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2/c1-13-2-4-15(5-3-13)20-22-18(27-24-20)12-25-19(26)11-10-17(23-25)14-6-8-16(21)9-7-14/h2-11H,12H2,1H3.
What are the key properties of 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 423.27 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 53077309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).