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

C14H10ClN3O2 — CID 2325081

IUPAC6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(Cl)c(C(=O)O)cc12
InChIInChI=1S/C14H10ClN3O2/c1-8-10-7-11(14(19)20)12(15)16-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,19,20)
InChIKeyXAXVLCUBBKMCJX-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.08
Rot. Bonds2

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

6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 2325081) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID2325081
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc(Cl)c(C(=O)O)cc12
InChIInChI=1S/C14H10ClN3O2/c1-8-10-7-11(14(19)20)12(15)16-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,19,20)
InChIKeyXAXVLCUBBKMCJX-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 2325081) is 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(-c2ccccc2)c2nc(Cl)c(C(=O)O)cc12.
What is the InChIKey of 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is XAXVLCUBBKMCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-8-10-7-11(14(19)20)12(15)16-13(10)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,19,20).
What are the key properties of 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 287.71 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 2325081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).