2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid

C14H17N3O2S — CID 62409897

IUPAC2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid
SMILESCC(C)(C)c1cc(SCC(=O)O)n(-c2ccccn2)n1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)10-8-12(20-9-13(18)19)17(16-10)11-6-4-5-7-15-11/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeySJKHXIOHCFFWAD-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.74
Rot. Bonds4

About 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid

2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid (PubChem CID 62409897) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid
PubChem CID62409897
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid
SMILESCC(C)(C)c1cc(SCC(=O)O)n(-c2ccccn2)n1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)10-8-12(20-9-13(18)19)17(16-10)11-6-4-5-7-15-11/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeySJKHXIOHCFFWAD-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid (CID 62409897) is 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid is CC(C)(C)c1cc(SCC(=O)O)n(-c2ccccn2)n1.
What is the InChIKey of 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid?
The InChIKey is SJKHXIOHCFFWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)10-8-12(20-9-13(18)19)17(16-10)11-6-4-5-7-15-11/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid?
2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 62409897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).