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

C29H30N6O3 — CID 141371252

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

2-methyl-4-(3-oxobutan-2-yl)-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 141371252) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-methyl-4-(3-oxobutan-2-yl)-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: 2-methyl-4-(3-oxobutan-2-yl)-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: 141371252
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-methyl-4-(3-oxobutan-2-yl)-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(C(C)C(C)=O)c2nc(C)nn12
• InChI: InChI=1S/C29H30N6O3/c1-5-9-26-24(28(38)34(17(2)18(3)36)29-30-19(4)33-35(26)29)15-20-12-13-22(21-10-7-6-8-11-21)23(14-20)25-16-27(37)32-31-25/h6-8,10-14,17H,5,9,15-16H2,1-4H3,(H,32,37)
• InChIKey: UBEMTPOGOHWABF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-oxobutan-2-yl)-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 2-methyl-4-(3-oxobutan-2-yl)-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 141371252) is 2-methyl-4-(3-oxobutan-2-yl)-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 2-methyl-4-(3-oxobutan-2-yl)-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 2-methyl-4-(3-oxobutan-2-yl)-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(C(C)C(C)=O)c2nc(C)nn12.

What is the InChIKey of 2-methyl-4-(3-oxobutan-2-yl)-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 UBEMTPOGOHWABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-5-9-26-24(28(38)34(17(2)18(3)36)29-30-19(4)33-35(26)29)15-20-12-13-22(21-10-7-6-8-11-21)23(14-20)25-16-27(37)32-31-25/h6-8,10-14,17H,5,9,15-16H2,1-4H3,(H,32,37).

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

2-methyl-4-(3-oxobutan-2-yl)-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 510.60 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-(3-oxobutan-2-yl)-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 141371252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).