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

C10H13F3N2O2S — CID 62407979

IUPAC2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-9(2,3)15-7(18-5-8(16)17)4-6(14-15)10(11,12)13/h4H,5H2,1-3H3,(H,16,17)
InChIKeyWYIVDURWLZWHAA-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.83
Rot. Bonds3

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

2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62407979) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62407979
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-9(2,3)15-7(18-5-8(16)17)4-6(14-15)10(11,12)13/h4H,5H2,1-3H3,(H,16,17)
InChIKeyWYIVDURWLZWHAA-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62407979) is 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CC(C)(C)n1nc(C(F)(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is WYIVDURWLZWHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-9(2,3)15-7(18-5-8(16)17)4-6(14-15)10(11,12)13/h4H,5H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 282.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62407979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).