6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid

C11H11N3O2S — CID 54961724

IUPAC6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCCn2cccn2)nc1
InChIInChI=1S/C11H11N3O2S/c15-11(16)9-2-3-10(12-8-9)17-7-6-14-5-1-4-13-14/h1-5,8H,6-7H2,(H,15,16)
InChIKeyPSHOLGCKMKAXHM-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.77
Rot. Bonds5

About 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid

6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 54961724) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID54961724
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCCn2cccn2)nc1
InChIInChI=1S/C11H11N3O2S/c15-11(16)9-2-3-10(12-8-9)17-7-6-14-5-1-4-13-14/h1-5,8H,6-7H2,(H,15,16)
InChIKeyPSHOLGCKMKAXHM-UHFFFAOYSA-N
XLogP1.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid (CID 54961724) is 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(SCCn2cccn2)nc1.
What is the InChIKey of 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is PSHOLGCKMKAXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-11(16)9-2-3-10(12-8-9)17-7-6-14-5-1-4-13-14/h1-5,8H,6-7H2,(H,15,16).
What are the key properties of 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid?
6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 249.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 54961724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).