2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C10H13F3N2O2S — CID 62407988

IUPAC2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCC(C)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-3-6(2)15-8(18-5-9(16)17)4-7(14-15)10(11,12)13/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyCFZJELHPWFQHJB-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.05
Rot. Bonds5

About 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62407988) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62407988
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCC(C)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-3-6(2)15-8(18-5-9(16)17)4-7(14-15)10(11,12)13/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyCFZJELHPWFQHJB-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-Methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylpropane-1-thiol
CID 46175005
5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazole
CID 21850411
1-Methyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazole
CID 53716391
1-Butyl-5-methylthio-3-(trifluoromethyl)pyrazole
CID 59356407
4-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424251
3-Methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 122480622
1-Methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
CID 141140302
5-Ethylsulfanyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 141380523
Ethanol;5-ethylsulfinyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 143330821
1-Methyl-5-propan-2-ylsulfinyl-3-(trifluoromethyl)pyrazole
CID 170077974
1-Ethyl-5-methylsulfanyl-3-(trifluoromethyl)pyrazole
CID 175121396
1-[1-[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine;2,2,2-trifluoroacetic acid
CID 176014309

Frequently Asked Questions

What is the IUPAC name of 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62407988) is 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CCC(C)n1nc(C(F)(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is CFZJELHPWFQHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-3-6(2)15-8(18-5-9(16)17)4-7(14-15)10(11,12)13/h4,6H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 282.29 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62407988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).