2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C18H13F5N6O5S — CID 177236166

About 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 177236166) has the molecular formula C18H13F5N6O5S and a molecular weight of 520.40 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• PubChem CID: 177236166
• Molecular Formula: C18H13F5N6O5S
• Molecular Weight: 520.40 g/mol
• Exact Mass: 520.06
• IUPAC Name: 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• SMILES: CCS(=O)(=O)c1nn2c(C(=O)O)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
• InChI: InChI=1S/C18H13F5N6O5S/c1-2-35(32,33)15-11(13-24-4-3-9(16(30)31)29(13)27-15)12-26-7-10-14(25-5-6-28(10)12)34-8-17(19,20)18(21,22)23/h3-7H,2,8H2,1H3,(H,30,31)
• InChIKey: SWYKKJAURHGEQR-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 141.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.40
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The IUPAC name of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 177236166) is 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

What is the SMILES notation for 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The canonical SMILES for 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is CCS(=O)(=O)c1nn2c(C(=O)O)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.

What is the InChIKey of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

The InChIKey is SWYKKJAURHGEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N6O5S/c1-2-35(32,33)15-11(13-24-4-3-9(16(30)31)29(13)27-15)12-26-7-10-14(25-5-6-28(10)12)34-8-17(19,20)18(21,22)23/h3-7H,2,8H2,1H3,(H,30,31).

What are the key properties of 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?

2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 520.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 177236166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).