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

C11H15F3N2O2S — CID 55071104

IUPAC2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCC(CC)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C11H15F3N2O2S/c1-3-7(4-2)16-9(19-6-10(17)18)5-8(15-16)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyBBPSXPZNHHKCAO-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.44
Rot. Bonds6

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

2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 55071104) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID55071104
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCC(CC)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C11H15F3N2O2S/c1-3-7(4-2)16-9(19-6-10(17)18)5-8(15-16)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyBBPSXPZNHHKCAO-UHFFFAOYSA-N
XLogP3.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 55071104) is 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CCC(CC)n1nc(C(F)(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is BBPSXPZNHHKCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-3-7(4-2)16-9(19-6-10(17)18)5-8(15-16)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 296.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 55071104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).