6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid

C15H19N3O2S — CID 64801750

IUPAC6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCC(CC)n1ccc(CSc2ccc(C(=O)O)cn2)n1
InChIInChI=1S/C15H19N3O2S/c1-3-13(4-2)18-8-7-12(17-18)10-21-14-6-5-11(9-16-14)15(19)20/h5-9,13H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyKDTMCLNTCHPJOE-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.63
Rot. Bonds7

About 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 64801750) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID64801750
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCCC(CC)n1ccc(CSc2ccc(C(=O)O)cn2)n1
InChIInChI=1S/C15H19N3O2S/c1-3-13(4-2)18-8-7-12(17-18)10-21-14-6-5-11(9-16-14)15(19)20/h5-9,13H,3-4,10H2,1-2H3,(H,19,20)
InChIKeyKDTMCLNTCHPJOE-UHFFFAOYSA-N
XLogP3.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 64801750) is 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid is CCC(CC)n1ccc(CSc2ccc(C(=O)O)cn2)n1.
What is the InChIKey of 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is KDTMCLNTCHPJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-13(4-2)18-8-7-12(17-18)10-21-14-6-5-11(9-16-14)15(19)20/h5-9,13H,3-4,10H2,1-2H3,(H,19,20).
What are the key properties of 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 64801750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).