ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate

C16H12ClF2N3O2 — CID 146500521

IUPACethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2c(F)cccc2F)c1Cl
InChIInChI=1S/C16H12ClF2N3O2/c1-3-24-16(23)9-7-20-15-12(13(9)17)8(2)21-22(15)14-10(18)5-4-6-11(14)19/h4-7H,3H2,1-2H3
InChIKeyQYQGJHHKJOWZRV-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.84
Rot. Bonds3

About ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 146500521) has the molecular formula C16H12ClF2N3O2 and a molecular weight of 351.74 g/mol. Its IUPAC name is ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID146500521
Molecular FormulaC16H12ClF2N3O2
Molecular Weight351.74 g/mol
Exact Mass351.06
IUPAC Nameethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2c(F)cccc2F)c1Cl
InChIInChI=1S/C16H12ClF2N3O2/c1-3-24-16(23)9-7-20-15-12(13(9)17)8(2)21-22(15)14-10(18)5-4-6-11(14)19/h4-7H,3H2,1-2H3
InChIKeyQYQGJHHKJOWZRV-UHFFFAOYSA-N
XLogP3.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.84
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-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 146500521) is ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2-c2c(F)cccc2F)c1Cl.
What is the InChIKey of ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is QYQGJHHKJOWZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O2/c1-3-24-16(23)9-7-20-15-12(13(9)17)8(2)21-22(15)14-10(18)5-4-6-11(14)19/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 351.74 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 146500521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).