4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid

C12H11FN2O2S — CID 62701290

IUPAC4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(Sc2ccc(C(=O)O)cc2F)n(C)n1
InChIInChI=1S/C12H11FN2O2S/c1-7-5-11(15(2)14-7)18-10-4-3-8(12(16)17)6-9(10)13/h3-6H,1-2H3,(H,16,17)
InChIKeyINCHYEIXAVUZTI-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.72
Rot. Bonds3

About 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 62701290) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID62701290
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(Sc2ccc(C(=O)O)cc2F)n(C)n1
InChIInChI=1S/C12H11FN2O2S/c1-7-5-11(15(2)14-7)18-10-4-3-8(12(16)17)6-9(10)13/h3-6H,1-2H3,(H,16,17)
InChIKeyINCHYEIXAVUZTI-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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Related Compounds

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
CID 63673506
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 102823819
(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938956
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565
4-(2,5-dimethylpyrazol-3-yl)oxy-3-fluorobenzoic acid
CID 81346868
1-[3-bromo-4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanone
CID 62913056
1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
CID 62408787
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide
CID 63356509
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
CID 81309407

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid (CID 62701290) is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid is Cc1cc(Sc2ccc(C(=O)O)cc2F)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is INCHYEIXAVUZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7-5-11(15(2)14-7)18-10-4-3-8(12(16)17)6-9(10)13/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-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 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 62701290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).