3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C24H23BrN6O3S — CID 73330058

About 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 73330058) has the molecular formula C24H23BrN6O3S and a molecular weight of 555.46 g/mol. Its IUPAC name is 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• PubChem CID: 73330058
• Molecular Formula: C24H23BrN6O3S
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.07
• IUPAC Name: 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• SMILES: COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NNC3NC(=O)C=C(C)N23)cc1
• InChI: InChI=1S/C24H23BrN6O3S/c1-14-11-21(32)26-23-27-28-24(30(14)23)35-13-22(33)31-20(16-5-9-18(34-2)10-6-16)12-19(29-31)15-3-7-17(25)8-4-15/h3-11,20,23,27H,12-13H2,1-2H3,(H,26,32)
• InChIKey: NAJCXDFYBAPNDW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 98.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The IUPAC name of 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 73330058) is 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

What is the SMILES notation for 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The canonical SMILES for 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSC2=NNC3NC(=O)C=C(C)N23)cc1.

What is the InChIKey of 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The InChIKey is NAJCXDFYBAPNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O3S/c1-14-11-21(32)26-23-27-28-24(30(14)23)35-13-22(33)31-20(16-5-9-18(34-2)10-6-16)12-19(29-31)15-3-7-17(25)8-4-15/h3-11,20,23,27H,12-13H2,1-2H3,(H,26,32).

What are the key properties of 3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 555.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 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]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 73330058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).