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

C12H11ClN2O2S — CID 55181565

IUPAC4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2cc(Cl)ccc2C(=O)O)n(C)n1
InChIInChI=1S/C12H11ClN2O2S/c1-7-5-11(15(2)14-7)18-10-6-8(13)3-4-9(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyMDEOJFHPTNKLBU-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.23
Rot. Bonds3

About 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid

4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid (PubChem CID 55181565) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
PubChem CID55181565
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2cc(Cl)ccc2C(=O)O)n(C)n1
InChIInChI=1S/C12H11ClN2O2S/c1-7-5-11(15(2)14-7)18-10-6-8(13)3-4-9(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyMDEOJFHPTNKLBU-UHFFFAOYSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
CID 81309407
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
CID 63673506
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
CID 63094439
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62701290
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 102823819
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
4-(2,5-dichlorophenyl)sulfanyl-6-methylpyridine-3-carboxylic acid
CID 81239656
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
CID 63083044
4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63083040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid (CID 55181565) is 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid is Cc1cc(Sc2cc(Cl)ccc2C(=O)O)n(C)n1.
What is the InChIKey of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
The InChIKey is MDEOJFHPTNKLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-5-11(15(2)14-7)18-10-6-8(13)3-4-9(10)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid?
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid has a molecular weight of 282.75 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 55181565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).