6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C11H8ClN3O2 — CID 89432852

IUPAC6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCC#Cc1nn(C)c2nc(Cl)cc(C(=O)O)c12
InChIInChI=1S/C11H8ClN3O2/c1-3-4-7-9-6(11(16)17)5-8(12)13-10(9)15(2)14-7/h5H,1-2H3,(H,16,17)
InChIKeyBEJLOJKHADXTFF-UHFFFAOYSA-N
MW249.66 g/mol
LogP1.69
Rot. Bonds1

About 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid

6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 89432852) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID89432852
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCC#Cc1nn(C)c2nc(Cl)cc(C(=O)O)c12
InChIInChI=1S/C11H8ClN3O2/c1-3-4-7-9-6(11(16)17)5-8(12)13-10(9)15(2)14-7/h5H,1-2H3,(H,16,17)
InChIKeyBEJLOJKHADXTFF-UHFFFAOYSA-N
XLogP1.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 89432852) is 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid is CC#Cc1nn(C)c2nc(Cl)cc(C(=O)O)c12.
What is the InChIKey of 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is BEJLOJKHADXTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c1-3-4-7-9-6(11(16)17)5-8(12)13-10(9)15(2)14-7/h5H,1-2H3,(H,16,17).
What are the key properties of 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 249.66 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-3-prop-1-ynylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 89432852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).