6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one

C29H24Br2N4O4 — CID 121050032

About 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one

6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 121050032) has the molecular formula C29H24Br2N4O4 and a molecular weight of 652.34 g/mol. Its IUPAC name is 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
• PubChem CID: 121050032
• Molecular Formula: C29H24Br2N4O4
• Molecular Weight: 652.34 g/mol
• Exact Mass: 650.02
• IUPAC Name: 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
• SMILES: COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)cc1OC
• InChI: InChI=1S/C29H24Br2N4O4/c1-38-26-12-8-20(15-27(26)39-2)25-16-24(18-6-9-21(30)10-7-18)33-35(25)29(37)17-34-28(36)13-11-23(32-34)19-4-3-5-22(31)14-19/h3-15,25H,16-17H2,1-2H3
• InChIKey: YKGNLGZZABYUDI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.34
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

The IUPAC name of 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one (CID 121050032) is 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one.

What is the SMILES notation for 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

The canonical SMILES for 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)Cn2nc(-c3cccc(Br)c3)ccc2=O)cc1OC.

What is the InChIKey of 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

The InChIKey is YKGNLGZZABYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Br2N4O4/c1-38-26-12-8-20(15-27(26)39-2)25-16-24(18-6-9-21(30)10-7-18)33-35(25)29(37)17-34-28(36)13-11-23(32-34)19-4-3-5-22(31)14-19/h3-15,25H,16-17H2,1-2H3.

What are the key properties of 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one?

6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 652.34 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 121050032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).