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

C38H38N6O4 — CID 141371042

About 4-[4-(4-methoxybenzoyl)cyclohexyl]-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-[4-(4-methoxybenzoyl)cyclohexyl]-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 141371042) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is 4-[4-(4-methoxybenzoyl)cyclohexyl]-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-[4-(4-methoxybenzoyl)cyclohexyl]-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: 141371042
• Molecular Formula: C38H38N6O4
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.30
• IUPAC Name: 4-[4-(4-methoxybenzoyl)cyclohexyl]-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(C2CCC(C(=O)c3ccc(OC)cc3)CC2)c2ncnn12
• InChI: InChI=1S/C38H38N6O4/c1-3-7-34-32(21-24-10-19-30(25-8-5-4-6-9-25)31(20-24)33-22-35(45)42-41-33)37(47)43(38-39-23-40-44(34)38)28-15-11-26(12-16-28)36(46)27-13-17-29(48-2)18-14-27/h4-6,8-10,13-14,17-20,23,26,28H,3,7,11-12,15-16,21-22H2,1-2H3,(H,42,45)
• InChIKey: IJICJXDSLOVEST-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxybenzoyl)cyclohexyl]-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-[4-(4-methoxybenzoyl)cyclohexyl]-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 141371042) is 4-[4-(4-methoxybenzoyl)cyclohexyl]-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-[4-(4-methoxybenzoyl)cyclohexyl]-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-[4-(4-methoxybenzoyl)cyclohexyl]-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(C2CCC(C(=O)c3ccc(OC)cc3)CC2)c2ncnn12.

What is the InChIKey of 4-[4-(4-methoxybenzoyl)cyclohexyl]-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 IJICJXDSLOVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4/c1-3-7-34-32(21-24-10-19-30(25-8-5-4-6-9-25)31(20-24)33-22-35(45)42-41-33)37(47)43(38-39-23-40-44(34)38)28-15-11-26(12-16-28)36(46)27-13-17-29(48-2)18-14-27/h4-6,8-10,13-14,17-20,23,26,28H,3,7,11-12,15-16,21-22H2,1-2H3,(H,42,45).

What are the key properties of 4-[4-(4-methoxybenzoyl)cyclohexyl]-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-[4-(4-methoxybenzoyl)cyclohexyl]-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 642.76 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxybenzoyl)cyclohexyl]-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 141371042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).