ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C11H12ClN3O2 — CID 2736380

IUPACethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Cl
InChIInChI=1S/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3
InChIKeyQJXXEUYFFZWYCX-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.11
Rot. Bonds2

About ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 2736380) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID2736380
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Nameethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Cl
InChIInChI=1S/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3
InChIKeyQJXXEUYFFZWYCX-UHFFFAOYSA-N
XLogP2.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 2736380) is ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1Cl.
What is the InChIKey of ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is QJXXEUYFFZWYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 2736380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).