2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid

C13H13FN2O2S — CID 102999513

IUPAC2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
SMILESCn1cc(CCSc2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C13H13FN2O2S/c1-16-8-9(7-15-16)4-5-19-10-2-3-12(14)11(6-10)13(17)18/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyWQWMPEKECQIKPY-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.59
Rot. Bonds5

About 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid

2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid (PubChem CID 102999513) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
PubChem CID102999513
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
SMILESCn1cc(CCSc2ccc(F)c(C(=O)O)c2)cn1
InChIInChI=1S/C13H13FN2O2S/c1-16-8-9(7-15-16)4-5-19-10-2-3-12(14)11(6-10)13(17)18/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyWQWMPEKECQIKPY-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
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2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
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5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
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4-[(1-methylpyrazol-4-yl)methylsulfanyl]pyridine-2-carboxylic acid
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2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid (CID 102999513) is 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid is Cn1cc(CCSc2ccc(F)c(C(=O)O)c2)cn1.
What is the InChIKey of 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid?
The InChIKey is WQWMPEKECQIKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-16-8-9(7-15-16)4-5-19-10-2-3-12(14)11(6-10)13(17)18/h2-3,6-8H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid?
2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 102999513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).