methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C16H13BrFN3O3 — CID 129155385

IUPACmethyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(Br)cc(OC(C)F)c2)c2ncccc12
InChIInChI=1S/C16H13BrFN3O3/c1-9(18)24-12-7-10(17)6-11(8-12)21-15-13(4-3-5-19-15)14(20-21)16(22)23-2/h3-9H,1-2H3
InChIKeyAUIJVIWLZGLXPU-UHFFFAOYSA-N
MW394.20 g/mol
LogP3.66
Rot. Bonds4

About methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 129155385) has the molecular formula C16H13BrFN3O3 and a molecular weight of 394.20 g/mol. Its IUPAC name is methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
PubChem CID129155385
Molecular FormulaC16H13BrFN3O3
Molecular Weight394.20 g/mol
Exact Mass393.01
IUPAC Namemethyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(Br)cc(OC(C)F)c2)c2ncccc12
InChIInChI=1S/C16H13BrFN3O3/c1-9(18)24-12-7-10(17)6-11(8-12)21-15-13(4-3-5-19-15)14(20-21)16(22)23-2/h3-9H,1-2H3
InChIKeyAUIJVIWLZGLXPU-UHFFFAOYSA-N
XLogP3.66
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 129155385) is methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is COC(=O)c1nn(-c2cc(Br)cc(OC(C)F)c2)c2ncccc12.
What is the InChIKey of methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
The InChIKey is AUIJVIWLZGLXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O3/c1-9(18)24-12-7-10(17)6-11(8-12)21-15-13(4-3-5-19-15)14(20-21)16(22)23-2/h3-9H,1-2H3.
What are the key properties of methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?
methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 394.20 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-bromo-5-(1-fluoroethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 129155385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).