2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid

C12H12FN3O2S — CID 83206786

IUPAC2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(Sc2ccc(F)c(N)c2C(=O)O)n(C)n1
InChIInChI=1S/C12H12FN3O2S/c1-6-5-9(16(2)15-6)19-8-4-3-7(13)11(14)10(8)12(17)18/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyBDYOAJPMMCXYIV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.30
Rot. Bonds3

About 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid

2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 83206786) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID83206786
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(Sc2ccc(F)c(N)c2C(=O)O)n(C)n1
InChIInChI=1S/C12H12FN3O2S/c1-6-5-9(16(2)15-6)19-8-4-3-7(13)11(14)10(8)12(17)18/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyBDYOAJPMMCXYIV-UHFFFAOYSA-N
XLogP2.30
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28742671
5-Fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28742713
2-Fluoro-6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 43442865
2-Amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoic acid
CID 55070866
5-(2,4-Difluorophenyl)sulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
CID 55241349
2-[(3,5-Dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylamino]-5-fluorobenzoic acid
CID 60317294
2-Amino-4-fluoro-5-(1-methylpyrazol-4-yl)sulfanylbenzoic acid
CID 61993145
Methyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
CID 62403765
Ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
CID 62403766
5-(2,5-Dimethylpyrazol-3-yl)sulfanyl-4-fluoro-2-nitrobenzoic acid
CID 62408394
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62648449
4-(2,5-Dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62701290

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid (CID 83206786) is 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid is Cc1cc(Sc2ccc(F)c(N)c2C(=O)O)n(C)n1.
What is the InChIKey of 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is BDYOAJPMMCXYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-6-5-9(16(2)15-6)19-8-4-3-7(13)11(14)10(8)12(17)18/h3-5H,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid?
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 83206786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).