2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine

C21H15F6N5O3S — CID 165394090

About 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine

2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 165394090) has the molecular formula C21H15F6N5O3S and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 165394090
• Molecular Formula: C21H15F6N5O3S
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
• SMILES: CCS(=O)(=O)c1nn2c(-c3ccc(F)cc3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
• InChI: InChI=1S/C21H15F6N5O3S/c1-2-36(33,34)19-17(14-9-30-16(10-29-14)35-11-20(23,24)21(25,26)27)18-28-8-7-15(32(18)31-19)12-3-5-13(22)6-4-12/h3-10H,2,11H2,1H3
• InChIKey: NHJNMZUINCQKJD-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 99.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 165394090) is 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1nn2c(-c3ccc(F)cc3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.

What is the InChIKey of 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is NHJNMZUINCQKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N5O3S/c1-2-36(33,34)19-17(14-9-30-16(10-29-14)35-11-20(23,24)21(25,26)27)18-28-8-7-15(32(18)31-19)12-3-5-13(22)6-4-12/h3-10H,2,11H2,1H3.

What are the key properties of 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?

2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 531.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165394090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).