ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate

C19H18BrF2N3O3 — CID 168906035

IUPACethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCCC(F)(F)Oc1ccc(-n2nc(Br)c3c(C(=O)OCC)ccnc32)cc1
InChIInChI=1S/C19H18BrF2N3O3/c1-3-10-19(21,22)28-13-7-5-12(6-8-13)25-17-15(16(20)24-25)14(9-11-23-17)18(26)27-4-2/h5-9,11H,3-4,10H2,1-2H3
InChIKeyAZULJXHMKZAVJB-UHFFFAOYSA-N
MW454.27 g/mol
LogP5.13
Rot. Bonds7

About ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 168906035) has the molecular formula C19H18BrF2N3O3 and a molecular weight of 454.27 g/mol. Its IUPAC name is ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID168906035
Molecular FormulaC19H18BrF2N3O3
Molecular Weight454.27 g/mol
Exact Mass453.05
IUPAC Nameethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCCC(F)(F)Oc1ccc(-n2nc(Br)c3c(C(=O)OCC)ccnc32)cc1
InChIInChI=1S/C19H18BrF2N3O3/c1-3-10-19(21,22)28-13-7-5-12(6-8-13)25-17-15(16(20)24-25)14(9-11-23-17)18(26)27-4-2/h5-9,11H,3-4,10H2,1-2H3
InChIKeyAZULJXHMKZAVJB-UHFFFAOYSA-N
XLogP5.13
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate (CID 168906035) is ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate is CCCC(F)(F)Oc1ccc(-n2nc(Br)c3c(C(=O)OCC)ccnc32)cc1.
What is the InChIKey of ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is AZULJXHMKZAVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N3O3/c1-3-10-19(21,22)28-13-7-5-12(6-8-13)25-17-15(16(20)24-25)14(9-11-23-17)18(26)27-4-2/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 454.27 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-[4-(1,1-difluorobutoxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 168906035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).