2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C11H8F3N3O2S — CID 62409905

IUPAC2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)nn1-c1ccncc1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)8-5-9(20-6-10(18)19)17(16-8)7-1-3-15-4-2-7/h1-5H,6H2,(H,18,19)
InChIKeyZETSUCCXFZPTMD-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62409905) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62409905
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)nn1-c1ccncc1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)8-5-9(20-6-10(18)19)17(16-8)7-1-3-15-4-2-7/h1-5H,6H2,(H,18,19)
InChIKeyZETSUCCXFZPTMD-UHFFFAOYSA-N
XLogP2.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62409905) is 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1cc(C(F)(F)F)nn1-c1ccncc1.
What is the InChIKey of 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is ZETSUCCXFZPTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c12-11(13,14)8-5-9(20-6-10(18)19)17(16-8)7-1-3-15-4-2-7/h1-5H,6H2,(H,18,19).
What are the key properties of 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 303.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62409905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).