ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate

C30H26FN3O3 — CID 118423444

IUPACethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12
InChIInChI=1S/C30H26FN3O3/c1-4-36-30(35)26-17-27(22-9-5-19(2)6-10-22)32-29-28(26)20(3)34(33-29)18-21-7-13-24(14-8-21)37-25-15-11-23(31)12-16-25/h5-17H,4,18H2,1-3H3
InChIKeyXDWHARXLJHJUBF-UHFFFAOYSA-N
MW495.55 g/mol
LogP6.87
Rot. Bonds7

About ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 118423444) has the molecular formula C30H26FN3O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID118423444
Molecular FormulaC30H26FN3O3
Molecular Weight495.55 g/mol
Exact Mass495.20
IUPAC Nameethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12
InChIInChI=1S/C30H26FN3O3/c1-4-36-30(35)26-17-27(22-9-5-19(2)6-10-22)32-29-28(26)20(3)34(33-29)18-21-7-13-24(14-8-21)37-25-15-11-23(31)12-16-25/h5-17H,4,18H2,1-3H3
InChIKeyXDWHARXLJHJUBF-UHFFFAOYSA-N
XLogP6.87
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate (CID 118423444) is ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12.
What is the InChIKey of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is XDWHARXLJHJUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O3/c1-4-36-30(35)26-17-27(22-9-5-19(2)6-10-22)32-29-28(26)20(3)34(33-29)18-21-7-13-24(14-8-21)37-25-15-11-23(31)12-16-25/h5-17H,4,18H2,1-3H3.
What are the key properties of ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 118423444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).