3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one

C29H29BrN6O3 — CID 44907218

About 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one

3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one (PubChem CID 44907218) has the molecular formula C29H29BrN6O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one
• PubChem CID: 44907218
• Molecular Formula: C29H29BrN6O3
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.15
• IUPAC Name: 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one
• SMILES: COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)cc1
• InChI: InChI=1S/C29H29BrN6O3/c1-17-14-18(2)35(32-17)29-31-20(4)19(3)28(38)34(29)16-27(37)36-26(22-8-12-24(39-5)13-9-22)15-25(33-36)21-6-10-23(30)11-7-21/h6-14,26H,15-16H2,1-5H3
• InChIKey: MXEPNFDUIJVIOK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one?

The IUPAC name of 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one (CID 44907218) is 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one.

What is the SMILES notation for 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one?

The canonical SMILES for 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)cc1.

What is the InChIKey of 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one?

The InChIKey is MXEPNFDUIJVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O3/c1-17-14-18(2)35(32-17)29-31-20(4)19(3)28(38)34(29)16-27(37)36-26(22-8-12-24(39-5)13-9-22)15-25(33-36)21-6-10-23(30)11-7-21/h6-14,26H,15-16H2,1-5H3.

What are the key properties of 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one?

3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one has a molecular weight of 589.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 44907218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).