4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine

C9H7ClF3N3O2S — CID 104732284

IUPAC4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESO=S(=O)(CCCl)c1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C9H7ClF3N3O2S/c10-1-4-19(17,18)8-6-5-7(9(11,12)13)15-16(6)3-2-14-8/h2-3,5H,1,4H2
InChIKeyJVJYNEWTRJVHPQ-UHFFFAOYSA-N
MW313.69 g/mol
LogP1.76
Rot. Bonds3

About 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine

4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (PubChem CID 104732284) has the molecular formula C9H7ClF3N3O2S and a molecular weight of 313.69 g/mol. Its IUPAC name is 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
PubChem CID104732284
Molecular FormulaC9H7ClF3N3O2S
Molecular Weight313.69 g/mol
Exact Mass312.99
IUPAC Name4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESO=S(=O)(CCCl)c1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C9H7ClF3N3O2S/c10-1-4-19(17,18)8-6-5-7(9(11,12)13)15-16(6)3-2-14-8/h2-3,5H,1,4H2
InChIKeyJVJYNEWTRJVHPQ-UHFFFAOYSA-N
XLogP1.76
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (CID 104732284) is 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is O=S(=O)(CCCl)c1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is JVJYNEWTRJVHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3O2S/c10-1-4-19(17,18)8-6-5-7(9(11,12)13)15-16(6)3-2-14-8/h2-3,5H,1,4H2.
What are the key properties of 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 313.69 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 104732284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).