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

C29H24FN3O3 — CID 118423445

IUPACmethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12
InChIInChI=1S/C29H24FN3O3/c1-18-4-8-21(9-5-18)26-16-25(29(34)35-3)27-19(2)33(32-28(27)31-26)17-20-6-12-23(13-7-20)36-24-14-10-22(30)11-15-24/h4-16H,17H2,1-3H3
InChIKeyXSQNTISWSQOMTO-UHFFFAOYSA-N
MW481.53 g/mol
LogP6.48
Rot. Bonds6

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

methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 118423445) has the molecular formula C29H24FN3O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID118423445
Molecular FormulaC29H24FN3O3
Molecular Weight481.53 g/mol
Exact Mass481.18
IUPAC Namemethyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12
InChIInChI=1S/C29H24FN3O3/c1-18-4-8-21(9-5-18)26-16-25(29(34)35-3)27-19(2)33(32-28(27)31-26)17-20-6-12-23(13-7-20)36-24-14-10-22(30)11-15-24/h4-16H,17H2,1-3H3
InChIKeyXSQNTISWSQOMTO-UHFFFAOYSA-N
XLogP6.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate (CID 118423445) is methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)nc2nn(Cc3ccc(Oc4ccc(F)cc4)cc3)c(C)c12.
What is the InChIKey of methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is XSQNTISWSQOMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3/c1-18-4-8-21(9-5-18)26-16-25(29(34)35-3)27-19(2)33(32-28(27)31-26)17-20-6-12-23(13-7-20)36-24-14-10-22(30)11-15-24/h4-16H,17H2,1-3H3.
What are the key properties of methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate?
methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 118423445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).