2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine

C16H14F5N5O3S — CID 165393978

IUPAC2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2cc(C)cnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H14F5N5O3S/c1-3-30(27,28)14-12(13-24-4-9(2)7-26(13)25-14)10-5-23-11(6-22-10)29-8-15(17,18)16(19,20)21/h4-7H,3,8H2,1-2H3
InChIKeyXRXVLJWVWGTPEN-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.86
Rot. Bonds6

About 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine

2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 165393978) has the molecular formula C16H14F5N5O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID165393978
Molecular FormulaC16H14F5N5O3S
Molecular Weight451.38 g/mol
Exact Mass451.07
IUPAC Name2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2cc(C)cnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H14F5N5O3S/c1-3-30(27,28)14-12(13-24-4-9(2)7-26(13)25-14)10-5-23-11(6-22-10)29-8-15(17,18)16(19,20)21/h4-7H,3,8H2,1-2H3
InChIKeyXRXVLJWVWGTPEN-UHFFFAOYSA-N
XLogP2.86
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 165393978) is 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1nn2cc(C)cnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is XRXVLJWVWGTPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N5O3S/c1-3-30(27,28)14-12(13-24-4-9(2)7-26(13)25-14)10-5-23-11(6-22-10)29-8-15(17,18)16(19,20)21/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 451.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-6-methyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165393978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).