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

C15H11BrF5N5O3S — CID 165393981

IUPAC7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(Br)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H11BrF5N5O3S/c1-2-30(27,28)13-11(12-22-4-3-9(16)26(12)25-13)8-5-24-10(6-23-8)29-7-14(17,18)15(19,20)21/h3-6H,2,7H2,1H3
InChIKeyQWISHPMFVUFLSO-UHFFFAOYSA-N
MW516.25 g/mol
LogP3.32
Rot. Bonds6

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

7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 165393981) has the molecular formula C15H11BrF5N5O3S and a molecular weight of 516.25 g/mol. Its IUPAC name is 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID165393981
Molecular FormulaC15H11BrF5N5O3S
Molecular Weight516.25 g/mol
Exact Mass514.97
IUPAC Name7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(Br)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H11BrF5N5O3S/c1-2-30(27,28)13-11(12-22-4-3-9(16)26(12)25-13)8-5-24-10(6-23-8)29-7-14(17,18)15(19,20)21/h3-6H,2,7H2,1H3
InChIKeyQWISHPMFVUFLSO-UHFFFAOYSA-N
XLogP3.32
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.25
LogP ≤ 53.32
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 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 165393981) is 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1nn2c(Br)ccnc2c1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is QWISHPMFVUFLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF5N5O3S/c1-2-30(27,28)13-11(12-22-4-3-9(16)26(12)25-13)8-5-24-10(6-23-8)29-7-14(17,18)15(19,20)21/h3-6H,2,7H2,1H3.
What are the key properties of 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine?
7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 516.25 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165393981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).