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

C11H11ClF3N3S — CID 113446442

IUPAC4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESCC(CCCl)Sc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H11ClF3N3S/c1-7(2-3-12)19-10-8-6-9(11(13,14)15)17-18(8)5-4-16-10/h4-7H,2-3H2,1H3
InChIKeyOVYONSGZQUDQQD-UHFFFAOYSA-N
MW309.74 g/mol
LogP3.86
Rot. Bonds4

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

4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (PubChem CID 113446442) has the molecular formula C11H11ClF3N3S and a molecular weight of 309.74 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
PubChem CID113446442
Molecular FormulaC11H11ClF3N3S
Molecular Weight309.74 g/mol
Exact Mass309.03
IUPAC Name4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESCC(CCCl)Sc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C11H11ClF3N3S/c1-7(2-3-12)19-10-8-6-9(11(13,14)15)17-18(8)5-4-16-10/h4-7H,2-3H2,1H3
InChIKeyOVYONSGZQUDQQD-UHFFFAOYSA-N
XLogP3.86
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Ethylsulfanyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine
CID 50772078
5-(4-Fluorophenyl)sulfanyl-1-prop-2-enylpyrazolo[4,5-b]pyridine
CID 42629298
3-Ethylsulfanyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 150535072
5-(4-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)sulfanyl-1-prop-2-enylpyrazolo[3,4-c]pyridine
CID 163634198
3-Ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 175197704
5-(3-Chloropyrazol-1-yl)-3-ethylsulfanyl-2-(2,2,3,3,3-pentafluoropropyl)pyridine
CID 175211632
2-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60733490
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730076
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730080
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid
CID 104730085
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730109
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
CID 104730119

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (CID 113446442) is 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is CC(CCCl)Sc1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is OVYONSGZQUDQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3S/c1-7(2-3-12)19-10-8-6-9(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-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 309.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-ylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 113446442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).