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

C9H11F3N2O2S — CID 62408183

IUPAC2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-5(2)14-7(17-4-8(15)16)3-6(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyHQDQIEHVORVSOS-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.66
Rot. Bonds4

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

2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62408183) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62408183
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)n1nc(C(F)(F)F)cc1SCC(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-5(2)14-7(17-4-8(15)16)3-6(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyHQDQIEHVORVSOS-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62408183) is 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CC(C)n1nc(C(F)(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is HQDQIEHVORVSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5(2)14-7(17-4-8(15)16)3-6(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 268.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62408183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).