ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate

C30H26FN3O3 — CID 118423389

IUPACethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2Cc1ccc(Oc2ccc(F)cc2)cc1
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)33-34(29)18-21-7-13-24(14-8-21)37-25-15-11-23(31)12-16-25/h5-17H,4,18H2,1-3H3
InChIKeyLACCPYOLVRSMNN-UHFFFAOYSA-N
MW495.55 g/mol
LogP6.87
Rot. Bonds7

About ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 118423389) has the molecular formula C30H26FN3O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID118423389
Molecular FormulaC30H26FN3O3
Molecular Weight495.55 g/mol
Exact Mass495.20
IUPAC Nameethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2Cc1ccc(Oc2ccc(F)cc2)cc1
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)33-34(29)18-21-7-13-24(14-8-21)37-25-15-11-23(31)12-16-25/h5-17H,4,18H2,1-3H3
InChIKeyLACCPYOLVRSMNN-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 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 118423389) is ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is LACCPYOLVRSMNN-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)33-34(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 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-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 1-[[4-(4-fluorophenoxy)phenyl]methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 118423389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).