[7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

C28H24F3N7O2 — CID 25105926

About [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

[7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 25105926) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 25105926
• Molecular Formula: C28H24F3N7O2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(-c2cc(-n3ccnc3)n3ncc(C(=O)N4CCN(Cc5cc(F)cc(F)c5F)CC4)c3n2)cc1
• InChI: InChI=1S/C28H24F3N7O2/c1-40-21-4-2-18(3-5-21)24-14-25(37-7-6-32-17-37)38-27(34-24)22(15-33-38)28(39)36-10-8-35(9-11-36)16-19-12-20(29)13-23(30)26(19)31/h2-7,12-15,17H,8-11,16H2,1H3
• InChIKey: QBJMNAOZURGLQP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 80.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (CID 25105926) is [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(-n3ccnc3)n3ncc(C(=O)N4CCN(Cc5cc(F)cc(F)c5F)CC4)c3n2)cc1.

What is the InChIKey of [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is QBJMNAOZURGLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-40-21-4-2-18(3-5-21)24-14-25(37-7-6-32-17-37)38-27(34-24)22(15-33-38)28(39)36-10-8-35(9-11-36)16-19-12-20(29)13-23(30)26(19)31/h2-7,12-15,17H,8-11,16H2,1H3.

What are the key properties of [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

[7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 547.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-imidazol-1-yl-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25105926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).