2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid

C13H13FN2O2S — CID 62408165

IUPAC2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1cc(SCC(=O)O)n(-c2ccccc2F)n1
InChIInChI=1S/C13H13FN2O2S/c1-2-9-7-12(19-8-13(17)18)16(15-9)11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyRURVCBQOBXWBKC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.75
Rot. Bonds5

About 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid

2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62408165) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62408165
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCCc1cc(SCC(=O)O)n(-c2ccccc2F)n1
InChIInChI=1S/C13H13FN2O2S/c1-2-9-7-12(19-8-13(17)18)16(15-9)11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyRURVCBQOBXWBKC-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid (CID 62408165) is 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid is CCc1cc(SCC(=O)O)n(-c2ccccc2F)n1.
What is the InChIKey of 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is RURVCBQOBXWBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-9-7-12(19-8-13(17)18)16(15-9)11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid?
2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62408165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).