ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate

C23H19ClN4O3 — CID 44900638

IUPACethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C23H19ClN4O3/c1-3-31-23(30)15-9-11-16(12-10-15)26-22(29)18-13-25-21-19(20(18)24)14(2)27-28(21)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,26,29)
InChIKeyVJIXCQDOMYLKKM-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.81
Rot. Bonds5

About ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate

ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate (PubChem CID 44900638) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
PubChem CID44900638
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Nameethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C23H19ClN4O3/c1-3-31-23(30)15-9-11-16(12-10-15)26-22(29)18-13-25-21-19(20(18)24)14(2)27-28(21)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,26,29)
InChIKeyVJIXCQDOMYLKKM-UHFFFAOYSA-N
XLogP4.81
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate (CID 44900638) is ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1.
What is the InChIKey of ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
The InChIKey is VJIXCQDOMYLKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-3-31-23(30)15-9-11-16(12-10-15)26-22(29)18-13-25-21-19(20(18)24)14(2)27-28(21)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate has a molecular weight of 434.88 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 44900638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).