4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C28H30N6O3 — CID 141371244

About 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 141371244) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• PubChem CID: 141371244
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(CC(C)(C)O)c2ncnn12
• InChI: InChI=1S/C28H30N6O3/c1-4-8-24-22(26(36)33(16-28(2,3)37)27-29-17-30-34(24)27)14-18-11-12-20(19-9-6-5-7-10-19)21(13-18)23-15-25(35)32-31-23/h5-7,9-13,17,37H,4,8,14-16H2,1-3H3,(H,32,35)
• InChIKey: VCPMPQOQQYNVBN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The IUPAC name of 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 141371244) is 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

What is the SMILES notation for 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The canonical SMILES for 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(CC(C)(C)O)c2ncnn12.

What is the InChIKey of 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The InChIKey is VCPMPQOQQYNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-4-8-24-22(26(36)33(16-28(2,3)37)27-29-17-30-34(24)27)14-18-11-12-20(19-9-6-5-7-10-19)21(13-18)23-15-25(35)32-31-23/h5-7,9-13,17,37H,4,8,14-16H2,1-3H3,(H,32,35).

What are the key properties of 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 498.59 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxy-2-methylpropyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141371244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).