2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one

C21H18BrClN2O2 — CID 159955115

IUPAC2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C21H18BrClN2O2/c1-14-9-17(10-16-3-2-4-19(23)11-16)21(27)25(24-14)13-20(26)12-15-5-7-18(22)8-6-15/h2-9,11H,10,12-13H2,1H3
InChIKeyHWQNHQDIXPRZLM-UHFFFAOYSA-N
MW445.74 g/mol
LogP4.37
Rot. Bonds6

About 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one

2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 159955115) has the molecular formula C21H18BrClN2O2 and a molecular weight of 445.74 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one
PubChem CID159955115
Molecular FormulaC21H18BrClN2O2
Molecular Weight445.74 g/mol
Exact Mass444.02
IUPAC Name2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C21H18BrClN2O2/c1-14-9-17(10-16-3-2-4-19(23)11-16)21(27)25(24-14)13-20(26)12-15-5-7-18(22)8-6-15/h2-9,11H,10,12-13H2,1H3
InChIKeyHWQNHQDIXPRZLM-UHFFFAOYSA-N
XLogP4.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.74
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one (CID 159955115) is 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one is Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is HWQNHQDIXPRZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O2/c1-14-9-17(10-16-3-2-4-19(23)11-16)21(27)25(24-14)13-20(26)12-15-5-7-18(22)8-6-15/h2-9,11H,10,12-13H2,1H3.
What are the key properties of 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one?
2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 445.74 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3-chlorophenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 159955115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).