2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C12H13F2N3O2 — CID 166189718

IUPAC2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCC(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C12H13F2N3O2/c1-6-4-8(12(18)19-5-9(13)14)10-7(2)16-17(3)11(10)15-6/h4,9H,5H2,1-3H3
InChIKeyNLNOPMQQFNRCBS-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.01
Rot. Bonds3

About 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate

2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 166189718) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID166189718
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCC(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C12H13F2N3O2/c1-6-4-8(12(18)19-5-9(13)14)10-7(2)16-17(3)11(10)15-6/h4,9H,5H2,1-3H3
InChIKeyNLNOPMQQFNRCBS-UHFFFAOYSA-N
XLogP2.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 166189718) is 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)OCC(F)F)c2c(C)nn(C)c2n1.
What is the InChIKey of 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is NLNOPMQQFNRCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-6-4-8(12(18)19-5-9(13)14)10-7(2)16-17(3)11(10)15-6/h4,9H,5H2,1-3H3.
What are the key properties of 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 166189718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).