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

C11H11ClF3N3O2S — CID 104732292

IUPAC4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESCC(CCCl)S(=O)(=O)c1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H11ClF3N3O2S/c1-7(2-3-12)21(19,20)10-8-6-9(11(13,14)15)17-18(8)5-4-16-10/h4-7H,2-3H2,1H3
InChIKeyKPXOHKLJNPATCF-UHFFFAOYSA-N
MW341.74 g/mol
LogP2.54
Rot. Bonds4

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

4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (PubChem CID 104732292) has the molecular formula C11H11ClF3N3O2S and a molecular weight of 341.74 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
PubChem CID104732292
Molecular FormulaC11H11ClF3N3O2S
Molecular Weight341.74 g/mol
Exact Mass341.02
IUPAC Name4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESCC(CCCl)S(=O)(=O)c1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H11ClF3N3O2S/c1-7(2-3-12)21(19,20)10-8-6-9(11(13,14)15)17-18(8)5-4-16-10/h4-7H,2-3H2,1H3
InChIKeyKPXOHKLJNPATCF-UHFFFAOYSA-N
XLogP2.54
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloropropan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
CID 104732302
N-(4-chloro-2-methylbutyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 104734018
4-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]pentane-2,4-diamine
CID 104734344
N-(2-chloroethyl)-N-ethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 113446611
N-(4-methylpentan-2-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 104730626
4-(4-chlorobutan-2-ylsulfonyl)-1-methylimidazo[4,5-c]pyridine
CID 103385931
4-(1-chloropropan-2-ylsulfonyl)pyrazolo[1,5-a]pyrazine
CID 104732304
3-amino-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]propan-1-ol
CID 104733799
N-(5-methylhexyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 104731951
N,N-dimethyl-2-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]propanamide
CID 104731044
2-N,2-N-dimethyl-1-N-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]propane-1,2-diamine
CID 104730897
N-(2-methylbutyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
CID 104731373

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (CID 104732292) is 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is CC(CCCl)S(=O)(=O)c1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is KPXOHKLJNPATCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O2S/c1-7(2-3-12)21(19,20)10-8-6-9(11(13,14)15)17-18(8)5-4-16-10/h4-7H,2-3H2,1H3.
What are the key properties of 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 341.74 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 104732292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).