3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid

C15H15N3O2S — CID 43543129

IUPAC3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccncc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C15H15N3O2S/c1-15(2,3)12-10-8-11(14(19)20)21-13(10)18(17-12)9-4-6-16-7-5-9/h4-8H,1-3H3,(H,19,20)
InChIKeyYKWVKSCVYGCDBQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.48
Rot. Bonds2

About 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid

3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 43543129) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID43543129
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1nn(-c2ccncc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C15H15N3O2S/c1-15(2,3)12-10-8-11(14(19)20)21-13(10)18(17-12)9-4-6-16-7-5-9/h4-8H,1-3H3,(H,19,20)
InChIKeyYKWVKSCVYGCDBQ-UHFFFAOYSA-N
XLogP3.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 43543129) is 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid is CC(C)(C)c1nn(-c2ccncc2)c2sc(C(=O)O)cc12.
What is the InChIKey of 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is YKWVKSCVYGCDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-15(2,3)12-10-8-11(14(19)20)21-13(10)18(17-12)9-4-6-16-7-5-9/h4-8H,1-3H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-pyridin-4-ylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 43543129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).