2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid

C12H11FN2O2S — CID 63673506

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
SMILESCc1cc(Sc2ccc(F)cc2C(=O)O)n(C)n1
InChIInChI=1S/C12H11FN2O2S/c1-7-5-11(15(2)14-7)18-10-4-3-8(13)6-9(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyJDWDCVBIANLKFX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.72
Rot. Bonds3

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid (PubChem CID 63673506) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
PubChem CID63673506
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
SMILESCc1cc(Sc2ccc(F)cc2C(=O)O)n(C)n1
InChIInChI=1S/C12H11FN2O2S/c1-7-5-11(15(2)14-7)18-10-4-3-8(13)6-9(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyJDWDCVBIANLKFX-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid (CID 63673506) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid is Cc1cc(Sc2ccc(F)cc2C(=O)O)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid?
The InChIKey is JDWDCVBIANLKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-5-11(15(2)14-7)18-10-4-3-8(13)6-9(10)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 63673506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).