2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine

C69H80N15O2+3 — CID 158013752

About 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine

2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine (PubChem CID 158013752) has the molecular formula C69H80N15O2+3 and a molecular weight of 1151.50 g/mol. Its IUPAC name is 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 158013752
• Molecular Formula: C69H80N15O2+3
• Molecular Weight: 1151.50 g/mol
• Exact Mass: 1150.66
• IUPAC Name: 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
• SMILES: Cc1cc(N2CC[NH+](CCO)CC2)n2nc(C)c(-c3ccccc3)c2n1.Cc1nn2c(N3CC[NH+](C)CC3)cc(-c3ccccc3)nc2c1-c1ccccc1.Cc1nn2c(N3CC[NH+](CCO)CC3)cc(-c3ccccc3)nc2c1-c1ccccc1
• InChI: InChI=1S/C25H27N5O.C24H25N5.C20H25N5O/c1-19-24(21-10-6-3-7-11-21)25-26-22(20-8-4-2-5-9-20)18-23(30(25)27-19)29-14-12-28(13-15-29)16-17-31;1-18-23(20-11-7-4-8-12-20)24-25-21(19-9-5-3-6-10-19)17-22(29(24)26-18)28-15-13-27(2)14-16-28;1-15-14-18(24-10-8-23(9-11-24)12-13-26)25-20(21-15)19(16(2)22-25)17-6-4-3-5-7-17/h2-11,18,31H,12-17H2,1H3;3-12,17H,13-16H2,1-2H3;3-7,14,26H,8-13H2,1-2H3/p+3
• InChIKey: FFFDXHQTAUYVBF-UHFFFAOYSA-Q
• XLogP: 5.49
• TPSA: 154.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.50
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine (CID 158013752) is 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine is Cc1cc(N2CC[NH+](CCO)CC2)n2nc(C)c(-c3ccccc3)c2n1.Cc1nn2c(N3CC[NH+](C)CC3)cc(-c3ccccc3)nc2c1-c1ccccc1.Cc1nn2c(N3CC[NH+](CCO)CC3)cc(-c3ccccc3)nc2c1-c1ccccc1.

What is the InChIKey of 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine?

The InChIKey is FFFDXHQTAUYVBF-UHFFFAOYSA-Q. The full InChI is InChI=1S/C25H27N5O.C24H25N5.C20H25N5O/c1-19-24(21-10-6-3-7-11-21)25-26-22(20-8-4-2-5-9-20)18-23(30(25)27-19)29-14-12-28(13-15-29)16-17-31;1-18-23(20-11-7-4-8-12-20)24-25-21(19-9-5-3-6-10-19)17-22(29(24)26-18)28-15-13-27(2)14-16-28;1-15-14-18(24-10-8-23(9-11-24)12-13-26)25-20(21-15)19(16(2)22-25)17-6-4-3-5-7-17/h2-11,18,31H,12-17H2,1H3;3-12,17H,13-16H2,1-2H3;3-7,14,26H,8-13H2,1-2H3/p+3.

What are the key properties of 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine?

2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 1151.50 g/mol, XLogP of 5.49, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-[4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium-1-yl]ethanol;2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158013752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).