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

C22H18FN3O2 — CID 24783713

IUPACethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C)c(F)c4)[nH]nc3n2)cc1
InChIInChI=1S/C22H18FN3O2/c1-3-28-22(27)15-8-6-14(7-9-15)19-11-10-17-20(25-26-21(17)24-19)16-5-4-13(2)18(23)12-16/h4-12H,3H2,1-2H3,(H,24,25,26)
InChIKeyVSUVLSBADWWLEY-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.92
Rot. Bonds4

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

ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate (PubChem CID 24783713) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
PubChem CID24783713
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Nameethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C)c(F)c4)[nH]nc3n2)cc1
InChIInChI=1S/C22H18FN3O2/c1-3-28-22(27)15-8-6-14(7-9-15)19-11-10-17-20(25-26-21(17)24-19)16-5-4-13(2)18(23)12-16/h4-12H,3H2,1-2H3,(H,24,25,26)
InChIKeyVSUVLSBADWWLEY-UHFFFAOYSA-N
XLogP4.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The IUPAC name of ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate (CID 24783713) is ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate is CCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C)c(F)c4)[nH]nc3n2)cc1.
What is the InChIKey of ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
The InChIKey is VSUVLSBADWWLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-3-28-22(27)15-8-6-14(7-9-15)19-11-10-17-20(25-26-21(17)24-19)16-5-4-13(2)18(23)12-16/h4-12H,3H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate?
ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate has a molecular weight of 375.40 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzoate is sourced from PubChem (CID 24783713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).