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

C9H7ClF3N3S — CID 104732265

IUPAC4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESFC(F)(F)c1cc2c(SCCCl)nccn2n1
InChIInChI=1S/C9H7ClF3N3S/c10-1-4-17-8-6-5-7(9(11,12)13)15-16(6)3-2-14-8/h2-3,5H,1,4H2
InChIKeyNSUPCBXZCYSBKK-UHFFFAOYSA-N
MW281.69 g/mol
LogP3.08
Rot. Bonds3

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

4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (PubChem CID 104732265) has the molecular formula C9H7ClF3N3S and a molecular weight of 281.69 g/mol. Its IUPAC name is 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
PubChem CID104732265
Molecular FormulaC9H7ClF3N3S
Molecular Weight281.69 g/mol
Exact Mass281.00
IUPAC Name4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine
SMILESFC(F)(F)c1cc2c(SCCCl)nccn2n1
InChIInChI=1S/C9H7ClF3N3S/c10-1-4-17-8-6-5-7(9(11,12)13)15-16(6)3-2-14-8/h2-3,5H,1,4H2
InChIKeyNSUPCBXZCYSBKK-UHFFFAOYSA-N
XLogP3.08
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 53.08
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
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
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
Methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate
CID 104730123
Methyl 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoate
CID 104730128

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine (CID 104732265) is 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is FC(F)(F)c1cc2c(SCCCl)nccn2n1.
What is the InChIKey of 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
The InChIKey is NSUPCBXZCYSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3S/c10-1-4-17-8-6-5-7(9(11,12)13)15-16(6)3-2-14-8/h2-3,5H,1,4H2.
What are the key properties of 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine?
4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine has a molecular weight of 281.69 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfanyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 104732265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).