[5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

C26H20F7N5O — CID 25105945

About [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

[5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 25105945) has the molecular formula C26H20F7N5O and a molecular weight of 551.47 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 25105945
• Molecular Formula: C26H20F7N5O
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.16
• IUPAC Name: [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1c(-c2ccc(F)cc2)nc2c(C(=O)N3CCN(Cc4cc(F)cc(F)c4F)CC3)cnn2c1C(F)(F)F
• InChI: InChI=1S/C26H20F7N5O/c1-14-22(15-2-4-17(27)5-3-15)35-24-19(12-34-38(24)23(14)26(31,32)33)25(39)37-8-6-36(7-9-37)13-16-10-18(28)11-20(29)21(16)30/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: MQVHBNMCJBIDRR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (CID 25105945) is [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is Cc1c(-c2ccc(F)cc2)nc2c(C(=O)N3CCN(Cc4cc(F)cc(F)c4F)CC3)cnn2c1C(F)(F)F.

What is the InChIKey of [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is MQVHBNMCJBIDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F7N5O/c1-14-22(15-2-4-17(27)5-3-15)35-24-19(12-34-38(24)23(14)26(31,32)33)25(39)37-8-6-36(7-9-37)13-16-10-18(28)11-20(29)21(16)30/h2-5,10-12H,6-9,13H2,1H3.

What are the key properties of [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?

[5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 551.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25105945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).