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

C13H17N3O3 — CID 75137719

IUPACethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=C2C1C(C)=NN2C(C)C
InChIInChI=1S/C13H17N3O3/c1-5-19-13(18)9-6-10(17)14-12-11(9)8(4)15-16(12)7(2)3/h6-7,11H,5H2,1-4H3
InChIKeySSFKYKQGJFLSQY-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.13
Rot. Bonds3

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

ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 75137719) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID75137719
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=C2C1C(C)=NN2C(C)C
InChIInChI=1S/C13H17N3O3/c1-5-19-13(18)9-6-10(17)14-12-11(9)8(4)15-16(12)7(2)3/h6-7,11H,5H2,1-4H3
InChIKeySSFKYKQGJFLSQY-UHFFFAOYSA-N
XLogP1.13
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 75121153

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate (CID 75137719) is ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)C1=CC(=O)N=C2C1C(C)=NN2C(C)C.
What is the InChIKey of ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is SSFKYKQGJFLSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-5-19-13(18)9-6-10(17)14-12-11(9)8(4)15-16(12)7(2)3/h6-7,11H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 75137719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).