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

C24H21BrN6O2S — CID 136828769

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

3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 136828769) has the molecular formula C24H21BrN6O2S and a molecular weight of 537.44 g/mol. Its IUPAC name is 3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• PubChem CID: 136828769
• Molecular Formula: C24H21BrN6O2S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.06
• IUPAC Name: 3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• SMILES: Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1
• InChI: InChI=1S/C24H21BrN6O2S/c1-14-3-5-17(6-4-14)20-12-19(16-7-9-18(25)10-8-16)29-31(20)22(33)13-34-24-28-27-23-26-21(32)11-15(2)30(23)24/h3-11,20H,12-13H2,1-2H3,(H,26,27,32)/t20-/m1/s1
• InChIKey: XVZBHWBUWIFGQR-HXUWFJFHSA-N
• XLogP: 4.27
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 136828769) is 3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

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

The canonical SMILES for 3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1.

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

The InChIKey is XVZBHWBUWIFGQR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21BrN6O2S/c1-14-3-5-17(6-4-14)20-12-19(16-7-9-18(25)10-8-16)29-31(20)22(33)13-34-24-28-27-23-26-21(32)11-15(2)30(23)24/h3-11,20H,12-13H2,1-2H3,(H,26,27,32)/t20-/m1/s1.

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

3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 537.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 136828769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).