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

C18H12F8N8O3S — CID 165393993

IUPAC2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(-n3cnc(C(F)(F)F)n3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C18H12F8N8O3S/c1-2-38(35,36)14-12(9-5-29-10(6-28-9)37-7-16(19,20)18(24,25)26)13-27-4-3-11(34(13)31-14)33-8-30-15(32-33)17(21,22)23/h3-6,8H,2,7H2,1H3
InChIKeyBSSYISYYWSGOHF-UHFFFAOYSA-N
MW572.40 g/mol
LogP3.16
Rot. Bonds7

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

2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 165393993) has the molecular formula C18H12F8N8O3S and a molecular weight of 572.40 g/mol. Its IUPAC name is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID165393993
Molecular FormulaC18H12F8N8O3S
Molecular Weight572.40 g/mol
Exact Mass572.06
IUPAC Name2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(-n3cnc(C(F)(F)F)n3)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C18H12F8N8O3S/c1-2-38(35,36)14-12(9-5-29-10(6-28-9)37-7-16(19,20)18(24,25)26)13-27-4-3-11(34(13)31-14)33-8-30-15(32-33)17(21,22)23/h3-6,8H,2,7H2,1H3
InChIKeyBSSYISYYWSGOHF-UHFFFAOYSA-N
XLogP3.16
TPSA130.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine (CID 165393993) is 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]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-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1nn2c(-n3cnc(C(F)(F)F)n3)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-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is BSSYISYYWSGOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F8N8O3S/c1-2-38(35,36)14-12(9-5-29-10(6-28-9)37-7-16(19,20)18(24,25)26)13-27-4-3-11(34(13)31-14)33-8-30-15(32-33)17(21,22)23/h3-6,8H,2,7H2,1H3.
What are the key properties of 2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine?
2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 572.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 11 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-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165393993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).