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

C16H11F8N5O3S — CID 165394081

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

2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 165394081) has the molecular formula C16H11F8N5O3S and a molecular weight of 505.35 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• PubChem CID: 165394081
• Molecular Formula: C16H11F8N5O3S
• Molecular Weight: 505.35 g/mol
• Exact Mass: 505.05
• IUPAC Name: 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• SMILES: CCS(=O)(=O)c1nn2c(C(F)(F)F)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
• InChI: InChI=1S/C16H11F8N5O3S/c1-2-33(30,31)13-11(12-25-4-3-9(15(19,20)21)29(12)28-13)8-5-27-10(6-26-8)32-7-14(17,18)16(22,23)24/h3-6H,2,7H2,1H3
• InChIKey: ZFFFOGYFBJAFDX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 99.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.35
LogP ≤ 5	3.58
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-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 165394081) is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

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

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

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

The InChIKey is ZFFFOGYFBJAFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F8N5O3S/c1-2-33(30,31)13-11(12-25-4-3-9(15(19,20)21)29(12)28-13)8-5-27-10(6-26-8)32-7-14(17,18)16(22,23)24/h3-6H,2,7H2,1H3.

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

2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 505.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165394081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).