[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C26H19Cl2F6N5O — CID 19297003

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 19297003) has the molecular formula C26H19Cl2F6N5O and a molecular weight of 602.37 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 19297003
• Molecular Formula: C26H19Cl2F6N5O
• Molecular Weight: 602.37 g/mol
• Exact Mass: 601.09
• IUPAC Name: [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C26H19Cl2F6N5O/c27-17-4-1-16(19(28)11-17)14-37-7-9-38(10-8-37)24(40)21-13-23-35-20(15-2-5-18(29)6-3-15)12-22(39(23)36-21)25(30,31)26(32,33)34/h1-6,11-13H,7-10,14H2
• InChIKey: CPQBCKALZQAEEL-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.37
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 19297003) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

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

The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.

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

The InChIKey is CPQBCKALZQAEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F6N5O/c27-17-4-1-16(19(28)11-17)14-37-7-9-38(10-8-37)24(40)21-13-23-35-20(15-2-5-18(29)6-3-15)12-22(39(23)36-21)25(30,31)26(32,33)34/h1-6,11-13H,7-10,14H2.

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

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 602.37 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 19297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).