2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine

C21H18FN3S — CID 27373124

IUPAC2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
SMILESCc1ccc(-c2cc3c(SCc4ccccc4F)nccn3n2)cc1C
InChIInChI=1S/C21H18FN3S/c1-14-7-8-16(11-15(14)2)19-12-20-21(23-9-10-25(20)24-19)26-13-17-5-3-4-6-18(17)22/h3-12H,13H2,1-2H3
InChIKeyVJAHKWJZONDZEQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.44
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine

2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine (PubChem CID 27373124) has the molecular formula C21H18FN3S and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
PubChem CID27373124
Molecular FormulaC21H18FN3S
Molecular Weight363.46 g/mol
Exact Mass363.12
IUPAC Name2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine
SMILESCc1ccc(-c2cc3c(SCc4ccccc4F)nccn3n2)cc1C
InChIInChI=1S/C21H18FN3S/c1-14-7-8-16(11-15(14)2)19-12-20-21(23-9-10-25(20)24-19)26-13-17-5-3-4-6-18(17)22/h3-12H,13H2,1-2H3
InChIKeyVJAHKWJZONDZEQ-UHFFFAOYSA-N
XLogP5.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine (CID 27373124) is 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine is Cc1ccc(-c2cc3c(SCc4ccccc4F)nccn3n2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
The InChIKey is VJAHKWJZONDZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3S/c1-14-7-8-16(11-15(14)2)19-12-20-21(23-9-10-25(20)24-19)26-13-17-5-3-4-6-18(17)22/h3-12H,13H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine?
2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine has a molecular weight of 363.46 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)methylsulfanyl]pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 27373124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).