ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate

C21H16FN3O2 — CID 24783714

IUPACethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(-c4ccc(F)cc4)[nH]nc3n2)cc1
InChIInChI=1S/C21H16FN3O2/c1-2-27-21(26)15-5-3-13(4-6-15)18-12-11-17-19(24-25-20(17)23-18)14-7-9-16(22)10-8-14/h3-12H,2H2,1H3,(H,23,24,25)
InChIKeyVTNUDIOUFOFERC-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.61
Rot. Bonds4

About ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate

ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate (PubChem CID 24783714) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
PubChem CID24783714
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Nameethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(-c4ccc(F)cc4)[nH]nc3n2)cc1
InChIInChI=1S/C21H16FN3O2/c1-2-27-21(26)15-5-3-13(4-6-15)18-12-11-17-19(24-25-20(17)23-18)14-7-9-16(22)10-8-14/h3-12H,2H2,1H3,(H,23,24,25)
InChIKeyVTNUDIOUFOFERC-UHFFFAOYSA-N
XLogP4.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The IUPAC name of ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate (CID 24783714) is ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate is CCOC(=O)c1ccc(-c2ccc3c(-c4ccc(F)cc4)[nH]nc3n2)cc1.
What is the InChIKey of ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The InChIKey is VTNUDIOUFOFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-2-27-21(26)15-5-3-13(4-6-15)18-12-11-17-19(24-25-20(17)23-18)14-7-9-16(22)10-8-14/h3-12H,2H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate has a molecular weight of 361.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate is sourced from PubChem (CID 24783714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).