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

C10H9ClF3N3S — CID 113446444

IUPAC4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESFC(F)(F)c1cc2c(SCCCCl)nccn2n1
InChIInChI=1S/C10H9ClF3N3S/c11-2-1-5-18-9-7-6-8(10(12,13)14)16-17(7)4-3-15-9/h3-4,6H,1-2,5H2
InChIKeySDZUBFJTPHALIZ-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.47
Rot. Bonds4

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

4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (PubChem CID 113446444) has the molecular formula C10H9ClF3N3S and a molecular weight of 295.72 g/mol. Its IUPAC name is 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
PubChem CID113446444
Molecular FormulaC10H9ClF3N3S
Molecular Weight295.72 g/mol
Exact Mass295.02
IUPAC Name4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESFC(F)(F)c1cc2c(SCCCCl)nccn2n1
InChIInChI=1S/C10H9ClF3N3S/c11-2-1-5-18-9-7-6-8(10(12,13)14)16-17(7)4-3-15-9/h3-4,6H,1-2,5H2
InChIKeySDZUBFJTPHALIZ-UHFFFAOYSA-N
XLogP3.47
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (CID 113446444) is 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is FC(F)(F)c1cc2c(SCCCCl)nccn2n1.
What is the InChIKey of 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is SDZUBFJTPHALIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3S/c11-2-1-5-18-9-7-6-8(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-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 295.72 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 113446444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).