ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate

C17H17N3O2 — CID 71150277

IUPACethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)14-10-11(2)18-16-15(14)12(3)19-20(16)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
InChIKeyKXOAOCWJFMATHC-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.21
Rot. Bonds3

About ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 71150277) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID71150277
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)14-10-11(2)18-16-15(14)12(3)19-20(16)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
InChIKeyKXOAOCWJFMATHC-UHFFFAOYSA-N
XLogP3.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 71150277) is ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is KXOAOCWJFMATHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-4-22-17(21)14-10-11(2)18-16-15(14)12(3)19-20(16)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 71150277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).