ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

C20H21F3N4O2 — CID 1473452

IUPACethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2CC)c1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O2/c1-4-27-18-16(12(3)26-27)17(15(11-25-18)19(28)29-5-2)24-10-13-7-6-8-14(9-13)20(21,22)23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyZLKVRZWPJZUHFT-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.57
Rot. Bonds6

About ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 1473452) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID1473452
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Nameethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2CC)c1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O2/c1-4-27-18-16(12(3)26-27)17(15(11-25-18)19(28)29-5-2)24-10-13-7-6-8-14(9-13)20(21,22)23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyZLKVRZWPJZUHFT-UHFFFAOYSA-N
XLogP4.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 1473452) is ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2CC)c1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is ZLKVRZWPJZUHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-4-27-18-16(12(3)26-27)17(15(11-25-18)19(28)29-5-2)24-10-13-7-6-8-14(9-13)20(21,22)23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25).
What are the key properties of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 1473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).