4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine

C21H16FN3S — CID 30849881

IUPAC4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
SMILESC=Cc1ccc(CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C21H16FN3S/c1-2-15-3-5-16(6-4-15)14-26-21-20-13-19(24-25(20)12-11-23-21)17-7-9-18(22)10-8-17/h2-13H,1,14H2
InChIKeyGLSFXQMXDNMJGN-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.47
Rot. Bonds5

About 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine

4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine (PubChem CID 30849881) has the molecular formula C21H16FN3S and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
PubChem CID30849881
Molecular FormulaC21H16FN3S
Molecular Weight361.45 g/mol
Exact Mass361.10
IUPAC Name4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
SMILESC=Cc1ccc(CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C21H16FN3S/c1-2-15-3-5-16(6-4-15)14-26-21-20-13-19(24-25(20)12-11-23-21)17-7-9-18(22)10-8-17/h2-13H,1,14H2
InChIKeyGLSFXQMXDNMJGN-UHFFFAOYSA-N
XLogP5.47
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine (CID 30849881) is 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine is C=Cc1ccc(CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1.
What is the InChIKey of 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is GLSFXQMXDNMJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3S/c1-2-15-3-5-16(6-4-15)14-26-21-20-13-19(24-25(20)12-11-23-21)17-7-9-18(22)10-8-17/h2-13H,1,14H2.
What are the key properties of 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine?
4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 361.45 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylphenyl)methylsulfanyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 30849881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).