4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid

C12H12ClN3O2S — CID 79553961

IUPAC4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1nn(C)c(CSc2ccnc(C(=O)O)c2)c1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-7-11(13)10(16(2)15-7)6-19-8-3-4-14-9(5-8)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyHFOXTGFLHYSUEL-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.77
Rot. Bonds4

About 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid

4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 79553961) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID79553961
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1nn(C)c(CSc2ccnc(C(=O)O)c2)c1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-7-11(13)10(16(2)15-7)6-19-8-3-4-14-9(5-8)12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyHFOXTGFLHYSUEL-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid (CID 79553961) is 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid is Cc1nn(C)c(CSc2ccnc(C(=O)O)c2)c1Cl.
What is the InChIKey of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is HFOXTGFLHYSUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7-11(13)10(16(2)15-7)6-19-8-3-4-14-9(5-8)12(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid?
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 297.77 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 79553961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).