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

C11H13F3N2O2S — CID 62408175

IUPAC2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)nn1C1CCCC1
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)8-5-9(19-6-10(17)18)16(15-8)7-3-1-2-4-7/h5,7H,1-4,6H2,(H,17,18)
InChIKeyOEJZQAGQMUEXPJ-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.19
Rot. Bonds4

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

2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62408175) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62408175
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)nn1C1CCCC1
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)8-5-9(19-6-10(17)18)16(15-8)7-3-1-2-4-7/h5,7H,1-4,6H2,(H,17,18)
InChIKeyOEJZQAGQMUEXPJ-UHFFFAOYSA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62408175) is 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1cc(C(F)(F)F)nn1C1CCCC1.
What is the InChIKey of 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is OEJZQAGQMUEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c12-11(13,14)8-5-9(19-6-10(17)18)16(15-8)7-3-1-2-4-7/h5,7H,1-4,6H2,(H,17,18).
What are the key properties of 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 294.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62408175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).