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

C32H36N6O3 — CID 141371135

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

7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 141371135) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• PubChem CID: 141371135
• Molecular Formula: C32H36N6O3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: 7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OC)CC2)c2ncnn12
• InChI: InChI=1S/C32H36N6O3/c1-3-4-10-29-27(31(40)37(32-33-20-34-38(29)32)23-12-14-24(41-2)15-13-23)18-21-11-16-25(22-8-6-5-7-9-22)26(17-21)28-19-30(39)36-35-28/h5-9,11,16-17,20,23-24H,3-4,10,12-15,18-19H2,1-2H3,(H,36,39)
• InChIKey: XCXRDIYRVFBDTB-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 141371135) is 7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

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

The canonical SMILES for 7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCc1c(Cc2ccc(-c3ccccc3)c(C3=NNC(=O)C3)c2)c(=O)n(C2CCC(OC)CC2)c2ncnn12.

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

The InChIKey is XCXRDIYRVFBDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-3-4-10-29-27(31(40)37(32-33-20-34-38(29)32)23-12-14-24(41-2)15-13-23)18-21-11-16-25(22-8-6-5-7-9-22)26(17-21)28-19-30(39)36-35-28/h5-9,11,16-17,20,23-24H,3-4,10,12-15,18-19H2,1-2H3,(H,36,39).

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

7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 552.68 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 141371135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).