1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid

C12H11N3O3 — CID 112580943

IUPAC1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESC#CCOc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C12H11N3O3/c1-4-5-18-10-8(12(16)17)6-13-11-9(10)7(2)14-15(11)3/h1,6H,5H2,2-3H3,(H,16,17)
InChIKeyXOHBXGVEGANCPR-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.99
Rot. Bonds3

About 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid

1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 112580943) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID112580943
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESC#CCOc1c(C(=O)O)cnc2c1c(C)nn2C
InChIInChI=1S/C12H11N3O3/c1-4-5-18-10-8(12(16)17)6-13-11-9(10)7(2)14-15(11)3/h1,6H,5H2,2-3H3,(H,16,17)
InChIKeyXOHBXGVEGANCPR-UHFFFAOYSA-N
XLogP0.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937445
1,3-dimethyl-4-(2-methylpentoxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 103283210
1,3-dimethyl-4-(2-propoxyethoxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937464
1,3-dimethyl-4-(2-methylbutan-2-yloxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937444
1,3-dimethyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106596785
1,3-dimethyl-4-(1-methylpyrazol-4-yl)oxypyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 116792570
1,3-dimethyl-4-(pent-4-ynylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106222360
4-(2,2-dimethylpropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937569
4-[(3-hydroxy-2-methylpropyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937653
4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937711
4-[[2-(dimethylamino)-2-oxoethyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937542
1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 83907341

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 112580943) is 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid is C#CCOc1c(C(=O)O)cnc2c1c(C)nn2C.
What is the InChIKey of 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is XOHBXGVEGANCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-4-5-18-10-8(12(16)17)6-13-11-9(10)7(2)14-15(11)3/h1,6H,5H2,2-3H3,(H,16,17).
What are the key properties of 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 245.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 112580943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).