6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid

C12H11N3O2 — CID 155727379

IUPAC6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILES[2H]C([2H])([2H])C(C#N)(c1ccc2c(C(=O)O)cnn2c1)C([2H])([2H])[2H]
InChIInChI=1S/C12H11N3O2/c1-12(2,7-13)8-3-4-10-9(11(16)17)5-14-15(10)6-8/h3-6H,1-2H3,(H,16,17)/i1D3,2D3
InChIKeyUCKWNCSMNKZHOH-WFGJKAKNSA-N
MW235.28 g/mol
LogP1.83
Rot. Bonds4

About 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid

6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid (PubChem CID 155727379) has the molecular formula C12H11N3O2 and a molecular weight of 235.28 g/mol. Its IUPAC name is 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
PubChem CID155727379
Molecular FormulaC12H11N3O2
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILES[2H]C([2H])([2H])C(C#N)(c1ccc2c(C(=O)O)cnn2c1)C([2H])([2H])[2H]
InChIInChI=1S/C12H11N3O2/c1-12(2,7-13)8-3-4-10-9(11(16)17)5-14-15(10)6-8/h3-6H,1-2H3,(H,16,17)/i1D3,2D3
InChIKeyUCKWNCSMNKZHOH-WFGJKAKNSA-N
XLogP1.83
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The IUPAC name of 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid (CID 155727379) is 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid is [2H]C([2H])([2H])C(C#N)(c1ccc2c(C(=O)O)cnn2c1)C([2H])([2H])[2H].
What is the InChIKey of 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The InChIKey is UCKWNCSMNKZHOH-WFGJKAKNSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-12(2,7-13)8-3-4-10-9(11(16)17)5-14-15(10)6-8/h3-6H,1-2H3,(H,16,17)/i1D3,2D3.
What are the key properties of 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid?
6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 155727379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).