3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid

C11H13N3O3 — CID 75121153

IUPAC3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCC1=NN(C(C)C)C2=NC(=O)C=C(C(=O)O)C12
InChIInChI=1S/C11H13N3O3/c1-5(2)14-10-9(6(3)13-14)7(11(16)17)4-8(15)12-10/h4-5,9H,1-3H3,(H,16,17)
InChIKeyKTSAHDVWRNKBTQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.65
Rot. Bonds2

About 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid

3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 75121153) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID75121153
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCC1=NN(C(C)C)C2=NC(=O)C=C(C(=O)O)C12
InChIInChI=1S/C11H13N3O3/c1-5(2)14-10-9(6(3)13-14)7(11(16)17)4-8(15)12-10/h4-5,9H,1-3H3,(H,16,17)
InChIKeyKTSAHDVWRNKBTQ-UHFFFAOYSA-N
XLogP0.65
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 75121153) is 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid is CC1=NN(C(C)C)C2=NC(=O)C=C(C(=O)O)C12.
What is the InChIKey of 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is KTSAHDVWRNKBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-5(2)14-10-9(6(3)13-14)7(11(16)17)4-8(15)12-10/h4-5,9H,1-3H3,(H,16,17).
What are the key properties of 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 75121153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).