methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate

C20H15N3O3 — CID 175247640

IUPACmethyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccnc3[nH]ncc23)c1Oc1ccccc1
InChIInChI=1S/C20H15N3O3/c1-25-20(24)16-9-5-8-15(18(16)26-13-6-3-2-4-7-13)14-10-11-21-19-17(14)12-22-23-19/h2-12H,1H3,(H,21,22,23)
InChIKeyXONIOAGDQPKSEY-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.20
Rot. Bonds4

About methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate

methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate (PubChem CID 175247640) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate
PubChem CID175247640
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Namemethyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccnc3[nH]ncc23)c1Oc1ccccc1
InChIInChI=1S/C20H15N3O3/c1-25-20(24)16-9-5-8-15(18(16)26-13-6-3-2-4-7-13)14-10-11-21-19-17(14)12-22-23-19/h2-12H,1H3,(H,21,22,23)
InChIKeyXONIOAGDQPKSEY-UHFFFAOYSA-N
XLogP4.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate?
The IUPAC name of methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate (CID 175247640) is methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate.
What is the SMILES notation for methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate?
The canonical SMILES for methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate is COC(=O)c1cccc(-c2ccnc3[nH]ncc23)c1Oc1ccccc1.
What is the InChIKey of methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate?
The InChIKey is XONIOAGDQPKSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-25-20(24)16-9-5-8-15(18(16)26-13-6-3-2-4-7-13)14-10-11-21-19-17(14)12-22-23-19/h2-12H,1H3,(H,21,22,23).
What are the key properties of methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate?
methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate has a molecular weight of 345.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenoxy-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate is sourced from PubChem (CID 175247640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).