4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine

C10H9ClF3N3O2S — CID 104732297

IUPAC4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESO=S(=O)(CCCCl)c1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C10H9ClF3N3O2S/c11-2-1-5-20(18,19)9-7-6-8(10(12,13)14)16-17(7)4-3-15-9/h3-4,6H,1-2,5H2
InChIKeyJKHAWUKJMNTNLN-UHFFFAOYSA-N
MW327.72 g/mol
LogP2.15
Rot. Bonds4

About 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine

4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (PubChem CID 104732297) has the molecular formula C10H9ClF3N3O2S and a molecular weight of 327.72 g/mol. Its IUPAC name is 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
PubChem CID104732297
Molecular FormulaC10H9ClF3N3O2S
Molecular Weight327.72 g/mol
Exact Mass327.01
IUPAC Name4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESO=S(=O)(CCCCl)c1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C10H9ClF3N3O2S/c11-2-1-5-20(18,19)9-7-6-8(10(12,13)14)16-17(7)4-3-15-9/h3-4,6H,1-2,5H2
InChIKeyJKHAWUKJMNTNLN-UHFFFAOYSA-N
XLogP2.15
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 52.15
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-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (CID 104732297) is 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is O=S(=O)(CCCCl)c1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is JKHAWUKJMNTNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O2S/c11-2-1-5-20(18,19)9-7-6-8(10(12,13)14)16-17(7)4-3-15-9/h3-4,6H,1-2,5H2.
What are the key properties of 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 327.72 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfonyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 104732297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).