2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid

C11H9F2N3O2S — CID 62891233

IUPAC2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)F)nn1-c1ccncc1
InChIInChI=1S/C11H9F2N3O2S/c12-11(13)8-5-9(19-6-10(17)18)16(15-8)7-1-3-14-4-2-7/h1-5,11H,6H2,(H,17,18)
InChIKeyXBIDZMPPDGCETL-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.38
Rot. Bonds5

About 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid

2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 62891233) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid
PubChem CID62891233
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)F)nn1-c1ccncc1
InChIInChI=1S/C11H9F2N3O2S/c12-11(13)8-5-9(19-6-10(17)18)16(15-8)7-1-3-14-4-2-7/h1-5,11H,6H2,(H,17,18)
InChIKeyXBIDZMPPDGCETL-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid (CID 62891233) is 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1cc(C(F)F)nn1-c1ccncc1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is XBIDZMPPDGCETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c12-11(13)8-5-9(19-6-10(17)18)16(15-8)7-1-3-14-4-2-7/h1-5,11H,6H2,(H,17,18).
What are the key properties of 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid?
2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 285.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-pyridin-4-ylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62891233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).