methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

C26H20FN3O4 — CID 118423396

IUPACmethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20FN3O4/c1-16-24-21(26(31)32-2)14-22(23-4-3-13-33-23)28-25(24)30(29-16)15-17-5-9-19(10-6-17)34-20-11-7-18(27)8-12-20/h3-14H,15H2,1-2H3
InChIKeyDCIQOSGZRSUXJO-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.77
Rot. Bonds6

About methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 118423396) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID118423396
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Namemethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20FN3O4/c1-16-24-21(26(31)32-2)14-22(23-4-3-13-33-23)28-25(24)30(29-16)15-17-5-9-19(10-6-17)34-20-11-7-18(27)8-12-20/h3-14H,15H2,1-2H3
InChIKeyDCIQOSGZRSUXJO-UHFFFAOYSA-N
XLogP5.77
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 118423396) is methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is COC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is DCIQOSGZRSUXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c1-16-24-21(26(31)32-2)14-22(23-4-3-13-33-23)28-25(24)30(29-16)15-17-5-9-19(10-6-17)34-20-11-7-18(27)8-12-20/h3-14H,15H2,1-2H3.
What are the key properties of methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 118423396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).