3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid

C12H12N2O2S — CID 102823819

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2cccc(C(=O)O)c2)n(C)n1
InChIInChI=1S/C12H12N2O2S/c1-8-6-11(14(2)13-8)17-10-5-3-4-9(7-10)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyJYJVVUUTCHVNDA-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.58
Rot. Bonds3

About 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid

3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid (PubChem CID 102823819) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
PubChem CID102823819
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2cccc(C(=O)O)c2)n(C)n1
InChIInChI=1S/C12H12N2O2S/c1-8-6-11(14(2)13-8)17-10-5-3-4-9(7-10)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyJYJVVUUTCHVNDA-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62701290
2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide
CID 62403583
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
CID 63673506
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565
1-[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanol
CID 55237966
2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde
CID 63803227
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926098
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
CID 62409331
3-ethanethioylsulfanylbenzoic acid
CID 22103911
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
CID 81309407

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid (CID 102823819) is 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid is Cc1cc(Sc2cccc(C(=O)O)c2)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
The InChIKey is JYJVVUUTCHVNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-6-11(14(2)13-8)17-10-5-3-4-9(7-10)12(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 102823819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).